1-[2-(cyclohexen-1-yl)ethyl]-3-(2,2-diphenylpropanoylamino)thiourea

C24H29N3OS — CID 3475080

IUPAC1-[2-(cyclohexen-1-yl)ethyl]-3-(2,2-diphenylpropanoylamino)thiourea
SMILESCC(C(=O)NNC(=S)NCCC1=CCCCC1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H29N3OS/c1-24(20-13-7-3-8-14-20,21-15-9-4-10-16-21)22(28)26-27-23(29)25-18-17-19-11-5-2-6-12-19/h3-4,7-11,13-16H,2,5-6,12,17-18H2,1H3,(H,26,28)(H2,25,27,29)
InChIKeyLFALKGQDBNTMPM-UHFFFAOYSA-N
MW407.58 g/mol
LogP4.38
Rot. Bonds6

About 1-[2-(cyclohexen-1-yl)ethyl]-3-(2,2-diphenylpropanoylamino)thiourea

1-[2-(cyclohexen-1-yl)ethyl]-3-(2,2-diphenylpropanoylamino)thiourea (PubChem CID 3475080) has the molecular formula C24H29N3OS and a molecular weight of 407.58 g/mol. Its IUPAC name is 1-[2-(cyclohexen-1-yl)ethyl]-3-(2,2-diphenylpropanoylamino)thiourea.

Molecular Properties

Compound Name1-[2-(cyclohexen-1-yl)ethyl]-3-(2,2-diphenylpropanoylamino)thiourea
PubChem CID3475080
Molecular FormulaC24H29N3OS
Molecular Weight407.58 g/mol
Exact Mass407.20
IUPAC Name1-[2-(cyclohexen-1-yl)ethyl]-3-(2,2-diphenylpropanoylamino)thiourea
SMILESCC(C(=O)NNC(=S)NCCC1=CCCCC1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C24H29N3OS/c1-24(20-13-7-3-8-14-20,21-15-9-4-10-16-21)22(28)26-27-23(29)25-18-17-19-11-5-2-6-12-19/h3-4,7-11,13-16H,2,5-6,12,17-18H2,1H3,(H,26,28)(H2,25,27,29)
InChIKeyLFALKGQDBNTMPM-UHFFFAOYSA-N
XLogP4.38
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.58
LogP ≤ 54.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[2-(cyclohexen-1-yl)ethylcarbamothioyl]benzamide
CID 909201
N-[2-(cyclohexen-1-yl)ethyl]-N'-(2-phenylethyl)oxamide
CID 2294960
N'-tert-butyl-N-[2-(cyclohexen-1-yl)ethyl]oxamide
CID 2914644
N-[2-(cyclohexen-1-yl)ethyl]-2-phenylpropanamide
CID 71304909
N-[2-(cyclohexen-1-yl)ethyl]-2-(4-fluorophenyl)-2-methylpropanamide
CID 113197335
3-amino-N-[2-(cyclohexen-1-yl)ethyl]-2,2,3-trimethylbutanamide
CID 65264692
1-[2-(cyclohexen-1-yl)ethyl]-3-(2-fluorophenyl)thiourea
CID 8617762
N-[2-(cyclohexen-1-yl)ethyl]-2-(4-methoxyphenyl)-2-methylpropanamide
CID 110437770
N-[2-(cyclohexen-1-yl)ethyl]-N'-(2-methoxyethyl)oxamide
CID 2289204
N'-benzyl-N-[2-(cyclohexen-1-yl)ethyl]propanediamide
CID 108942883
3-[2-(cyclohexen-1-yl)ethylcarbamoylamino]-3-methylbutanoic acid
CID 107856010
N-[2-(cyclohexen-1-yl)ethyl]-N'-[2-(4-fluorophenyl)ethyl]-2,2-dimethylpropanediamide
CID 108959319

Frequently Asked Questions

What is the IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-3-(2,2-diphenylpropanoylamino)thiourea?
The IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-3-(2,2-diphenylpropanoylamino)thiourea (CID 3475080) is 1-[2-(cyclohexen-1-yl)ethyl]-3-(2,2-diphenylpropanoylamino)thiourea.
What is the SMILES notation for 1-[2-(cyclohexen-1-yl)ethyl]-3-(2,2-diphenylpropanoylamino)thiourea?
The canonical SMILES for 1-[2-(cyclohexen-1-yl)ethyl]-3-(2,2-diphenylpropanoylamino)thiourea is CC(C(=O)NNC(=S)NCCC1=CCCCC1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-[2-(cyclohexen-1-yl)ethyl]-3-(2,2-diphenylpropanoylamino)thiourea?
The InChIKey is LFALKGQDBNTMPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3OS/c1-24(20-13-7-3-8-14-20,21-15-9-4-10-16-21)22(28)26-27-23(29)25-18-17-19-11-5-2-6-12-19/h3-4,7-11,13-16H,2,5-6,12,17-18H2,1H3,(H,26,28)(H2,25,27,29).
What are the key properties of 1-[2-(cyclohexen-1-yl)ethyl]-3-(2,2-diphenylpropanoylamino)thiourea?
1-[2-(cyclohexen-1-yl)ethyl]-3-(2,2-diphenylpropanoylamino)thiourea has a molecular weight of 407.58 g/mol, XLogP of 4.38, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(cyclohexen-1-yl)ethyl]-3-(2,2-diphenylpropanoylamino)thiourea is sourced from PubChem (CID 3475080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).