butane;(Z)-but-2-ene;1-butyl-3-propylbenzimidazol-2-one;ethane;N-ethylcyclohexanamine;N-[(3E,5E)-3-ethylidene-4-phenylhepta-1,5-dien-4-yl]-4-[2-oxo-3-(3-piperidin-1-ylpropyl)benzimidazol-1-yl]piperidine-1-carbothioamide;methanethioamide;prop-1-ene

C72H117N9O2S2 — CID 142153678

IUPACbutane;(Z)-but-2-ene;1-butyl-3-propylbenzimidazol-2-one;ethane;N-ethylcyclohexanamine;N-[(3E,5E)-3-ethylidene-4-phenylhepta-1,5-dien-4-yl]-4-[2-oxo-3-(3-piperidin-1-ylpropyl)benzimidazol-1-yl]piperidine-1-carbothioamide;methanethioamide;prop-1-ene
SMILESC/C=C\C.C=C/C(=C\C)C(/C=C/C)(NC(=S)N1CCC(n2c(=O)n(CCCN3CCCCC3)c3ccccc32)CC1)c1ccccc1.C=CC.CC.CCCC.CCCCn1c(=O)n(CCC)c2ccccc21.CCNC1CCCCC1.NC=S
InChIInChI=1S/C36H47N5OS.C14H20N2O.C8H17N.C4H10.C4H8.C3H6.C2H6.CH3NS/c1-4-22-36(29(5-2)6-3,30-16-9-7-10-17-30)37-34(43)39-27-20-31(21-28-39)41-33-19-12-11-18-32(33)40(35(41)42)26-15-25-38-23-13-8-14-24-38;1-3-5-11-16-13-9-7-6-8-12(13)15(10-4-2)14(16)17;1-2-9-8-6-4-3-5-7-8;2*1-3-4-2;1-3-2;1-2;2-1-3/h4-7,9-12,16-19,22,31H,2,8,13-15,20-21,23-28H2,1,3H3,(H,37,43);6-9H,3-5,10-11H2,1-2H3;8-9H,2-7H2,1H3;3-4H2,1-2H3;3-4H,1-2H3;3H,1H2,2H3;1-2H3;1H,(H2,2,3)/b22-4+,29-6+;;;;4-3-;;;
InChIKeySKRVJCDISFRXPD-PADCPRPJSA-N
MW1204.92 g/mol
LogP17.25
Rot. Bonds18

About butane;(Z)-but-2-ene;1-butyl-3-propylbenzimidazol-2-one;ethane;N-ethylcyclohexanamine;N-[(3E,5E)-3-ethylidene-4-phenylhepta-1,5-dien-4-yl]-4-[2-oxo-3-(3-piperidin-1-ylpropyl)benzimidazol-1-yl]piperidine-1-carbothioamide;methanethioamide;prop-1-ene

butane;(Z)-but-2-ene;1-butyl-3-propylbenzimidazol-2-one;ethane;N-ethylcyclohexanamine;N-[(3E,5E)-3-ethylidene-4-phenylhepta-1,5-dien-4-yl]-4-[2-oxo-3-(3-piperidin-1-ylpropyl)benzimidazol-1-yl]piperidine-1-carbothioamide;methanethioamide;prop-1-ene (PubChem CID 142153678) has the molecular formula C72H117N9O2S2 and a molecular weight of 1204.92 g/mol. Its IUPAC name is butane;(Z)-but-2-ene;1-butyl-3-propylbenzimidazol-2-one;ethane;N-ethylcyclohexanamine;N-[(3E,5E)-3-ethylidene-4-phenylhepta-1,5-dien-4-yl]-4-[2-oxo-3-(3-piperidin-1-ylpropyl)benzimidazol-1-yl]piperidine-1-carbothioamide;methanethioamide;prop-1-ene.

Molecular Properties

Compound Namebutane;(Z)-but-2-ene;1-butyl-3-propylbenzimidazol-2-one;ethane;N-ethylcyclohexanamine;N-[(3E,5E)-3-ethylidene-4-phenylhepta-1,5-dien-4-yl]-4-[2-oxo-3-(3-piperidin-1-ylpropyl)benzimidazol-1-yl]piperidine-1-carbothioamide;methanethioamide;prop-1-ene
PubChem CID142153678
Molecular FormulaC72H117N9O2S2
Molecular Weight1204.92 g/mol
Exact Mass1203.88
IUPAC Namebutane;(Z)-but-2-ene;1-butyl-3-propylbenzimidazol-2-one;ethane;N-ethylcyclohexanamine;N-[(3E,5E)-3-ethylidene-4-phenylhepta-1,5-dien-4-yl]-4-[2-oxo-3-(3-piperidin-1-ylpropyl)benzimidazol-1-yl]piperidine-1-carbothioamide;methanethioamide;prop-1-ene
SMILESC/C=C\C.C=C/C(=C\C)C(/C=C/C)(NC(=S)N1CCC(n2c(=O)n(CCCN3CCCCC3)c3ccccc32)CC1)c1ccccc1.C=CC.CC.CCCC.CCCCn1c(=O)n(CCC)c2ccccc21.CCNC1CCCCC1.NC=S
InChIInChI=1S/C36H47N5OS.C14H20N2O.C8H17N.C4H10.C4H8.C3H6.C2H6.CH3NS/c1-4-22-36(29(5-2)6-3,30-16-9-7-10-17-30)37-34(43)39-27-20-31(21-28-39)41-33-19-12-11-18-32(33)40(35(41)42)26-15-25-38-23-13-8-14-24-38;1-3-5-11-16-13-9-7-6-8-12(13)15(10-4-2)14(16)17;1-2-9-8-6-4-3-5-7-8;2*1-3-4-2;1-3-2;1-2;2-1-3/h4-7,9-12,16-19,22,31H,2,8,13-15,20-21,23-28H2,1,3H3,(H,37,43);6-9H,3-5,10-11H2,1-2H3;8-9H,2-7H2,1H3;3-4H2,1-2H3;3-4H,1-2H3;3H,1H2,2H3;1-2H3;1H,(H2,2,3)/b22-4+,29-6+;;;;4-3-;;;
InChIKeySKRVJCDISFRXPD-PADCPRPJSA-N
XLogP17.25
TPSA110.42 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms85
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001204.92
LogP ≤ 517.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze butane;(Z)-but-2-ene;1-butyl-3-propylbenzimidazol-2-one;ethane;N-ethylcyclohexanamine;N-[(3E,5E)-3-ethylidene-4-phenylhepta-1,5-dien-4-yl]-4-[2-oxo-3-(3-piperidin-1-ylpropyl)benzimidazol-1-yl]piperidine-1-carbothioamide;methanethioamide;prop-1-ene with MolForge

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Frequently Asked Questions

What is the IUPAC name of butane;(Z)-but-2-ene;1-butyl-3-propylbenzimidazol-2-one;ethane;N-ethylcyclohexanamine;N-[(3E,5E)-3-ethylidene-4-phenylhepta-1,5-dien-4-yl]-4-[2-oxo-3-(3-piperidin-1-ylpropyl)benzimidazol-1-yl]piperidine-1-carbothioamide;methanethioamide;prop-1-ene?
The IUPAC name of butane;(Z)-but-2-ene;1-butyl-3-propylbenzimidazol-2-one;ethane;N-ethylcyclohexanamine;N-[(3E,5E)-3-ethylidene-4-phenylhepta-1,5-dien-4-yl]-4-[2-oxo-3-(3-piperidin-1-ylpropyl)benzimidazol-1-yl]piperidine-1-carbothioamide;methanethioamide;prop-1-ene (CID 142153678) is butane;(Z)-but-2-ene;1-butyl-3-propylbenzimidazol-2-one;ethane;N-ethylcyclohexanamine;N-[(3E,5E)-3-ethylidene-4-phenylhepta-1,5-dien-4-yl]-4-[2-oxo-3-(3-piperidin-1-ylpropyl)benzimidazol-1-yl]piperidine-1-carbothioamide;methanethioamide;prop-1-ene.
What is the SMILES notation for butane;(Z)-but-2-ene;1-butyl-3-propylbenzimidazol-2-one;ethane;N-ethylcyclohexanamine;N-[(3E,5E)-3-ethylidene-4-phenylhepta-1,5-dien-4-yl]-4-[2-oxo-3-(3-piperidin-1-ylpropyl)benzimidazol-1-yl]piperidine-1-carbothioamide;methanethioamide;prop-1-ene?
The canonical SMILES for butane;(Z)-but-2-ene;1-butyl-3-propylbenzimidazol-2-one;ethane;N-ethylcyclohexanamine;N-[(3E,5E)-3-ethylidene-4-phenylhepta-1,5-dien-4-yl]-4-[2-oxo-3-(3-piperidin-1-ylpropyl)benzimidazol-1-yl]piperidine-1-carbothioamide;methanethioamide;prop-1-ene is C/C=C\C.C=C/C(=C\C)C(/C=C/C)(NC(=S)N1CCC(n2c(=O)n(CCCN3CCCCC3)c3ccccc32)CC1)c1ccccc1.C=CC.CC.CCCC.CCCCn1c(=O)n(CCC)c2ccccc21.CCNC1CCCCC1.NC=S.
What is the InChIKey of butane;(Z)-but-2-ene;1-butyl-3-propylbenzimidazol-2-one;ethane;N-ethylcyclohexanamine;N-[(3E,5E)-3-ethylidene-4-phenylhepta-1,5-dien-4-yl]-4-[2-oxo-3-(3-piperidin-1-ylpropyl)benzimidazol-1-yl]piperidine-1-carbothioamide;methanethioamide;prop-1-ene?
The InChIKey is SKRVJCDISFRXPD-PADCPRPJSA-N. The full InChI is InChI=1S/C36H47N5OS.C14H20N2O.C8H17N.C4H10.C4H8.C3H6.C2H6.CH3NS/c1-4-22-36(29(5-2)6-3,30-16-9-7-10-17-30)37-34(43)39-27-20-31(21-28-39)41-33-19-12-11-18-32(33)40(35(41)42)26-15-25-38-23-13-8-14-24-38;1-3-5-11-16-13-9-7-6-8-12(13)15(10-4-2)14(16)17;1-2-9-8-6-4-3-5-7-8;2*1-3-4-2;1-3-2;1-2;2-1-3/h4-7,9-12,16-19,22,31H,2,8,13-15,20-21,23-28H2,1,3H3,(H,37,43);6-9H,3-5,10-11H2,1-2H3;8-9H,2-7H2,1H3;3-4H2,1-2H3;3-4H,1-2H3;3H,1H2,2H3;1-2H3;1H,(H2,2,3)/b22-4+,29-6+;;;;4-3-;;;.
What are the key properties of butane;(Z)-but-2-ene;1-butyl-3-propylbenzimidazol-2-one;ethane;N-ethylcyclohexanamine;N-[(3E,5E)-3-ethylidene-4-phenylhepta-1,5-dien-4-yl]-4-[2-oxo-3-(3-piperidin-1-ylpropyl)benzimidazol-1-yl]piperidine-1-carbothioamide;methanethioamide;prop-1-ene?
butane;(Z)-but-2-ene;1-butyl-3-propylbenzimidazol-2-one;ethane;N-ethylcyclohexanamine;N-[(3E,5E)-3-ethylidene-4-phenylhepta-1,5-dien-4-yl]-4-[2-oxo-3-(3-piperidin-1-ylpropyl)benzimidazol-1-yl]piperidine-1-carbothioamide;methanethioamide;prop-1-ene has a molecular weight of 1204.92 g/mol, XLogP of 17.25, 18 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for butane;(Z)-but-2-ene;1-butyl-3-propylbenzimidazol-2-one;ethane;N-ethylcyclohexanamine;N-[(3E,5E)-3-ethylidene-4-phenylhepta-1,5-dien-4-yl]-4-[2-oxo-3-(3-piperidin-1-ylpropyl)benzimidazol-1-yl]piperidine-1-carbothioamide;methanethioamide;prop-1-ene is sourced from PubChem (CID 142153678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).