2,2-dimethylpropane;ethane;1-ethyl-3-[(E)-[(2E)-2-(ethylcarbamothioylhydrazinylidene)-3-(2-methoxyethyl)cyclopentylidene]amino]thiourea;toluene

C35H60N6OS2 — CID 162740900

IUPAC2,2-dimethylpropane;ethane;1-ethyl-3-[(E)-[(2E)-2-(ethylcarbamothioylhydrazinylidene)-3-(2-methoxyethyl)cyclopentylidene]amino]thiourea;toluene
SMILESCC.CC(C)(C)C.CCNC(=S)N/N=C1\CCC(CCOC)\C1=N/NC(=S)NCC.Cc1ccccc1.Cc1ccccc1
InChIInChI=1S/C14H26N6OS2.2C7H8.C5H12.C2H6/c1-4-15-13(22)19-17-11-7-6-10(8-9-21-3)12(11)18-20-14(23)16-5-2;2*1-7-5-3-2-4-6-7;1-5(2,3)4;1-2/h10H,4-9H2,1-3H3,(H2,15,19,22)(H2,16,20,23);2*2-6H,1H3;1-4H3;1-2H3/b17-11+,18-12+;;;;
InChIKeyUKCLQGKAVIVEDL-XWTYAXFOSA-N
MW645.04 g/mol
LogP8.18
Rot. Bonds7

About 2,2-dimethylpropane;ethane;1-ethyl-3-[(E)-[(2E)-2-(ethylcarbamothioylhydrazinylidene)-3-(2-methoxyethyl)cyclopentylidene]amino]thiourea;toluene

2,2-dimethylpropane;ethane;1-ethyl-3-[(E)-[(2E)-2-(ethylcarbamothioylhydrazinylidene)-3-(2-methoxyethyl)cyclopentylidene]amino]thiourea;toluene (PubChem CID 162740900) has the molecular formula C35H60N6OS2 and a molecular weight of 645.04 g/mol. Its IUPAC name is 2,2-dimethylpropane;ethane;1-ethyl-3-[(E)-[(2E)-2-(ethylcarbamothioylhydrazinylidene)-3-(2-methoxyethyl)cyclopentylidene]amino]thiourea;toluene.

Molecular Properties

Compound Name2,2-dimethylpropane;ethane;1-ethyl-3-[(E)-[(2E)-2-(ethylcarbamothioylhydrazinylidene)-3-(2-methoxyethyl)cyclopentylidene]amino]thiourea;toluene
PubChem CID162740900
Molecular FormulaC35H60N6OS2
Molecular Weight645.04 g/mol
Exact Mass644.43
IUPAC Name2,2-dimethylpropane;ethane;1-ethyl-3-[(E)-[(2E)-2-(ethylcarbamothioylhydrazinylidene)-3-(2-methoxyethyl)cyclopentylidene]amino]thiourea;toluene
SMILESCC.CC(C)(C)C.CCNC(=S)N/N=C1\CCC(CCOC)\C1=N/NC(=S)NCC.Cc1ccccc1.Cc1ccccc1
InChIInChI=1S/C14H26N6OS2.2C7H8.C5H12.C2H6/c1-4-15-13(22)19-17-11-7-6-10(8-9-21-3)12(11)18-20-14(23)16-5-2;2*1-7-5-3-2-4-6-7;1-5(2,3)4;1-2/h10H,4-9H2,1-3H3,(H2,15,19,22)(H2,16,20,23);2*2-6H,1H3;1-4H3;1-2H3/b17-11+,18-12+;;;;
InChIKeyUKCLQGKAVIVEDL-XWTYAXFOSA-N
XLogP8.18
TPSA82.07 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.04
LogP ≤ 58.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropane;ethane;1-ethyl-3-[(E)-[(2E)-2-(ethylcarbamothioylhydrazinylidene)-3-(2-methoxyethyl)cyclopentylidene]amino]thiourea;toluene?
The IUPAC name of 2,2-dimethylpropane;ethane;1-ethyl-3-[(E)-[(2E)-2-(ethylcarbamothioylhydrazinylidene)-3-(2-methoxyethyl)cyclopentylidene]amino]thiourea;toluene (CID 162740900) is 2,2-dimethylpropane;ethane;1-ethyl-3-[(E)-[(2E)-2-(ethylcarbamothioylhydrazinylidene)-3-(2-methoxyethyl)cyclopentylidene]amino]thiourea;toluene.
What is the SMILES notation for 2,2-dimethylpropane;ethane;1-ethyl-3-[(E)-[(2E)-2-(ethylcarbamothioylhydrazinylidene)-3-(2-methoxyethyl)cyclopentylidene]amino]thiourea;toluene?
The canonical SMILES for 2,2-dimethylpropane;ethane;1-ethyl-3-[(E)-[(2E)-2-(ethylcarbamothioylhydrazinylidene)-3-(2-methoxyethyl)cyclopentylidene]amino]thiourea;toluene is CC.CC(C)(C)C.CCNC(=S)N/N=C1\CCC(CCOC)\C1=N/NC(=S)NCC.Cc1ccccc1.Cc1ccccc1.
What is the InChIKey of 2,2-dimethylpropane;ethane;1-ethyl-3-[(E)-[(2E)-2-(ethylcarbamothioylhydrazinylidene)-3-(2-methoxyethyl)cyclopentylidene]amino]thiourea;toluene?
The InChIKey is UKCLQGKAVIVEDL-XWTYAXFOSA-N. The full InChI is InChI=1S/C14H26N6OS2.2C7H8.C5H12.C2H6/c1-4-15-13(22)19-17-11-7-6-10(8-9-21-3)12(11)18-20-14(23)16-5-2;2*1-7-5-3-2-4-6-7;1-5(2,3)4;1-2/h10H,4-9H2,1-3H3,(H2,15,19,22)(H2,16,20,23);2*2-6H,1H3;1-4H3;1-2H3/b17-11+,18-12+;;;;.
What are the key properties of 2,2-dimethylpropane;ethane;1-ethyl-3-[(E)-[(2E)-2-(ethylcarbamothioylhydrazinylidene)-3-(2-methoxyethyl)cyclopentylidene]amino]thiourea;toluene?
2,2-dimethylpropane;ethane;1-ethyl-3-[(E)-[(2E)-2-(ethylcarbamothioylhydrazinylidene)-3-(2-methoxyethyl)cyclopentylidene]amino]thiourea;toluene has a molecular weight of 645.04 g/mol, XLogP of 8.18, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropane;ethane;1-ethyl-3-[(E)-[(2E)-2-(ethylcarbamothioylhydrazinylidene)-3-(2-methoxyethyl)cyclopentylidene]amino]thiourea;toluene is sourced from PubChem (CID 162740900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).