5-cyclobutyl-4-N-[3-(3-ethyl-2,2-dimethylcyclopropyl)but-1-en-2-yl]-3-methylidenepent-1-ene-2,4-diamine;3-(1-cyclohexyl-2-methylprop-2-enyl)-1,1-dimethylthiourea

C34H60N4S — CID 142110083

IUPAC5-cyclobutyl-4-N-[3-(3-ethyl-2,2-dimethylcyclopropyl)but-1-en-2-yl]-3-methylidenepent-1-ene-2,4-diamine;3-(1-cyclohexyl-2-methylprop-2-enyl)-1,1-dimethylthiourea
SMILESC=C(C)C(NC(=S)N(C)C)C1CCCCC1.C=C(N)C(=C)C(CC1CCC1)NC(=C)C(C)C1C(CC)C1(C)C
InChIInChI=1S/C21H36N2.C13H24N2S/c1-8-18-20(21(18,6)7)14(3)16(5)23-19(13(2)15(4)22)12-17-10-9-11-17;1-10(2)12(14-13(16)15(3)4)11-8-6-5-7-9-11/h14,17-20,23H,2,4-5,8-12,22H2,1,3,6-7H3;11-12H,1,5-9H2,2-4H3,(H,14,16)
InChIKeyXFJZVFRTOBTAOH-UHFFFAOYSA-N
MW556.95 g/mol
LogP7.94
Rot. Bonds12

About 5-cyclobutyl-4-N-[3-(3-ethyl-2,2-dimethylcyclopropyl)but-1-en-2-yl]-3-methylidenepent-1-ene-2,4-diamine;3-(1-cyclohexyl-2-methylprop-2-enyl)-1,1-dimethylthiourea

5-cyclobutyl-4-N-[3-(3-ethyl-2,2-dimethylcyclopropyl)but-1-en-2-yl]-3-methylidenepent-1-ene-2,4-diamine;3-(1-cyclohexyl-2-methylprop-2-enyl)-1,1-dimethylthiourea (PubChem CID 142110083) has the molecular formula C34H60N4S and a molecular weight of 556.95 g/mol. Its IUPAC name is 5-cyclobutyl-4-N-[3-(3-ethyl-2,2-dimethylcyclopropyl)but-1-en-2-yl]-3-methylidenepent-1-ene-2,4-diamine;3-(1-cyclohexyl-2-methylprop-2-enyl)-1,1-dimethylthiourea.

Molecular Properties

Compound Name5-cyclobutyl-4-N-[3-(3-ethyl-2,2-dimethylcyclopropyl)but-1-en-2-yl]-3-methylidenepent-1-ene-2,4-diamine;3-(1-cyclohexyl-2-methylprop-2-enyl)-1,1-dimethylthiourea
PubChem CID142110083
Molecular FormulaC34H60N4S
Molecular Weight556.95 g/mol
Exact Mass556.45
IUPAC Name5-cyclobutyl-4-N-[3-(3-ethyl-2,2-dimethylcyclopropyl)but-1-en-2-yl]-3-methylidenepent-1-ene-2,4-diamine;3-(1-cyclohexyl-2-methylprop-2-enyl)-1,1-dimethylthiourea
SMILESC=C(C)C(NC(=S)N(C)C)C1CCCCC1.C=C(N)C(=C)C(CC1CCC1)NC(=C)C(C)C1C(CC)C1(C)C
InChIInChI=1S/C21H36N2.C13H24N2S/c1-8-18-20(21(18,6)7)14(3)16(5)23-19(13(2)15(4)22)12-17-10-9-11-17;1-10(2)12(14-13(16)15(3)4)11-8-6-5-7-9-11/h14,17-20,23H,2,4-5,8-12,22H2,1,3,6-7H3;11-12H,1,5-9H2,2-4H3,(H,14,16)
InChIKeyXFJZVFRTOBTAOH-UHFFFAOYSA-N
XLogP7.94
TPSA53.32 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.95
LogP ≤ 57.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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'}

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Frequently Asked Questions

What is the IUPAC name of 5-cyclobutyl-4-N-[3-(3-ethyl-2,2-dimethylcyclopropyl)but-1-en-2-yl]-3-methylidenepent-1-ene-2,4-diamine;3-(1-cyclohexyl-2-methylprop-2-enyl)-1,1-dimethylthiourea?
The IUPAC name of 5-cyclobutyl-4-N-[3-(3-ethyl-2,2-dimethylcyclopropyl)but-1-en-2-yl]-3-methylidenepent-1-ene-2,4-diamine;3-(1-cyclohexyl-2-methylprop-2-enyl)-1,1-dimethylthiourea (CID 142110083) is 5-cyclobutyl-4-N-[3-(3-ethyl-2,2-dimethylcyclopropyl)but-1-en-2-yl]-3-methylidenepent-1-ene-2,4-diamine;3-(1-cyclohexyl-2-methylprop-2-enyl)-1,1-dimethylthiourea.
What is the SMILES notation for 5-cyclobutyl-4-N-[3-(3-ethyl-2,2-dimethylcyclopropyl)but-1-en-2-yl]-3-methylidenepent-1-ene-2,4-diamine;3-(1-cyclohexyl-2-methylprop-2-enyl)-1,1-dimethylthiourea?
The canonical SMILES for 5-cyclobutyl-4-N-[3-(3-ethyl-2,2-dimethylcyclopropyl)but-1-en-2-yl]-3-methylidenepent-1-ene-2,4-diamine;3-(1-cyclohexyl-2-methylprop-2-enyl)-1,1-dimethylthiourea is C=C(C)C(NC(=S)N(C)C)C1CCCCC1.C=C(N)C(=C)C(CC1CCC1)NC(=C)C(C)C1C(CC)C1(C)C.
What is the InChIKey of 5-cyclobutyl-4-N-[3-(3-ethyl-2,2-dimethylcyclopropyl)but-1-en-2-yl]-3-methylidenepent-1-ene-2,4-diamine;3-(1-cyclohexyl-2-methylprop-2-enyl)-1,1-dimethylthiourea?
The InChIKey is XFJZVFRTOBTAOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N2.C13H24N2S/c1-8-18-20(21(18,6)7)14(3)16(5)23-19(13(2)15(4)22)12-17-10-9-11-17;1-10(2)12(14-13(16)15(3)4)11-8-6-5-7-9-11/h14,17-20,23H,2,4-5,8-12,22H2,1,3,6-7H3;11-12H,1,5-9H2,2-4H3,(H,14,16).
What are the key properties of 5-cyclobutyl-4-N-[3-(3-ethyl-2,2-dimethylcyclopropyl)but-1-en-2-yl]-3-methylidenepent-1-ene-2,4-diamine;3-(1-cyclohexyl-2-methylprop-2-enyl)-1,1-dimethylthiourea?
5-cyclobutyl-4-N-[3-(3-ethyl-2,2-dimethylcyclopropyl)but-1-en-2-yl]-3-methylidenepent-1-ene-2,4-diamine;3-(1-cyclohexyl-2-methylprop-2-enyl)-1,1-dimethylthiourea has a molecular weight of 556.95 g/mol, XLogP of 7.94, 12 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclobutyl-4-N-[3-(3-ethyl-2,2-dimethylcyclopropyl)but-1-en-2-yl]-3-methylidenepent-1-ene-2,4-diamine;3-(1-cyclohexyl-2-methylprop-2-enyl)-1,1-dimethylthiourea is sourced from PubChem (CID 142110083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).