1-cyclohexyl-3-[(1R,3S)-3-[(cyclohexylcarbamothioylamino)methyl]-3,5,5-trimethylcyclohexyl]thiourea

C24H44N4S2 — CID 101410739

IUPAC1-cyclohexyl-3-[(1R,3S)-3-[(cyclohexylcarbamothioylamino)methyl]-3,5,5-trimethylcyclohexyl]thiourea
SMILESCC1(C)C[C@@H](NC(=S)NC2CCCCC2)C[C@@](C)(CNC(=S)NC2CCCCC2)C1
InChIInChI=1S/C24H44N4S2/c1-23(2)14-20(28-22(30)27-19-12-8-5-9-13-19)15-24(3,16-23)17-25-21(29)26-18-10-6-4-7-11-18/h18-20H,4-17H2,1-3H3,(H2,25,26,29)(H2,27,28,30)/t20-,24-/m1/s1
InChIKeyWHXYJXZQDJDFKK-HYBUGGRVSA-N
MW452.78 g/mol
LogP5.16
Rot. Bonds5

About 1-cyclohexyl-3-[(1R,3S)-3-[(cyclohexylcarbamothioylamino)methyl]-3,5,5-trimethylcyclohexyl]thiourea

1-cyclohexyl-3-[(1R,3S)-3-[(cyclohexylcarbamothioylamino)methyl]-3,5,5-trimethylcyclohexyl]thiourea (PubChem CID 101410739) has the molecular formula C24H44N4S2 and a molecular weight of 452.78 g/mol. Its IUPAC name is 1-cyclohexyl-3-[(1R,3S)-3-[(cyclohexylcarbamothioylamino)methyl]-3,5,5-trimethylcyclohexyl]thiourea.

Molecular Properties

Compound Name1-cyclohexyl-3-[(1R,3S)-3-[(cyclohexylcarbamothioylamino)methyl]-3,5,5-trimethylcyclohexyl]thiourea
PubChem CID101410739
Molecular FormulaC24H44N4S2
Molecular Weight452.78 g/mol
Exact Mass452.30
IUPAC Name1-cyclohexyl-3-[(1R,3S)-3-[(cyclohexylcarbamothioylamino)methyl]-3,5,5-trimethylcyclohexyl]thiourea
SMILESCC1(C)C[C@@H](NC(=S)NC2CCCCC2)C[C@@](C)(CNC(=S)NC2CCCCC2)C1
InChIInChI=1S/C24H44N4S2/c1-23(2)14-20(28-22(30)27-19-12-8-5-9-13-19)15-24(3,16-23)17-25-21(29)26-18-10-6-4-7-11-18/h18-20H,4-17H2,1-3H3,(H2,25,26,29)(H2,27,28,30)/t20-,24-/m1/s1
InChIKeyWHXYJXZQDJDFKK-HYBUGGRVSA-N
XLogP5.16
TPSA48.12 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.78
LogP ≤ 55.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(1-Adamantyl)-3-[1-(1-adamantyl)ethyl]thiourea
CID 127068002
1-methyl-3-[[(1S,5R)-1,3,3-trimethyl-5-(methylcarbamothioylamino)cyclohexyl]methyl]thiourea
CID 154496788
1-[1-(1-Adamantyl)ethyl]-3-[4-[1-(1-adamantyl)ethylcarbamothioylamino]butyl]thiourea
CID 145960673
1-[1-(1-Adamantyl)ethyl]-3-[8-[1-(1-adamantyl)ethylcarbamothioylamino]octyl]thiourea
CID 145961567
N',N'''-[tricyclo[3.3.1.1~3,7~]decane-1,3-diylbis(methylene)]bis[N-ethyl(thiourea)]
CID 2882993
1-(2-Adamantyl)-3-(2,4,4-trimethylpentan-2-yl)thiourea
CID 4426225
[(Adamantanylethyl)amino](propylamino)methane-1-thione
CID 17270689
[3-[(Carbamothioylamino)methyl]-3,5,5-trimethylcyclohexyl]thiourea
CID 89806558
1-[(Carbamothioylamino)methyl]-3-(3,3,5-trimethylcyclohexyl)thiourea
CID 89806562
(5-Amino-1,3,3-trimethylcyclohexyl)methylthiourea
CID 118643229
N-carbamothioyl-5-(carbamothioylamino)-1,3,3-trimethylcyclohexane-1-carbothioamide
CID 118673910
1-[(1R)-3-[(carbamothioylamino)methyl]-3,5,5-trimethylcyclohexyl]-3-methylthiourea
CID 130390621

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-[(1R,3S)-3-[(cyclohexylcarbamothioylamino)methyl]-3,5,5-trimethylcyclohexyl]thiourea?
The IUPAC name of 1-cyclohexyl-3-[(1R,3S)-3-[(cyclohexylcarbamothioylamino)methyl]-3,5,5-trimethylcyclohexyl]thiourea (CID 101410739) is 1-cyclohexyl-3-[(1R,3S)-3-[(cyclohexylcarbamothioylamino)methyl]-3,5,5-trimethylcyclohexyl]thiourea.
What is the SMILES notation for 1-cyclohexyl-3-[(1R,3S)-3-[(cyclohexylcarbamothioylamino)methyl]-3,5,5-trimethylcyclohexyl]thiourea?
The canonical SMILES for 1-cyclohexyl-3-[(1R,3S)-3-[(cyclohexylcarbamothioylamino)methyl]-3,5,5-trimethylcyclohexyl]thiourea is CC1(C)C[C@@H](NC(=S)NC2CCCCC2)C[C@@](C)(CNC(=S)NC2CCCCC2)C1.
What is the InChIKey of 1-cyclohexyl-3-[(1R,3S)-3-[(cyclohexylcarbamothioylamino)methyl]-3,5,5-trimethylcyclohexyl]thiourea?
The InChIKey is WHXYJXZQDJDFKK-HYBUGGRVSA-N. The full InChI is InChI=1S/C24H44N4S2/c1-23(2)14-20(28-22(30)27-19-12-8-5-9-13-19)15-24(3,16-23)17-25-21(29)26-18-10-6-4-7-11-18/h18-20H,4-17H2,1-3H3,(H2,25,26,29)(H2,27,28,30)/t20-,24-/m1/s1.
What are the key properties of 1-cyclohexyl-3-[(1R,3S)-3-[(cyclohexylcarbamothioylamino)methyl]-3,5,5-trimethylcyclohexyl]thiourea?
1-cyclohexyl-3-[(1R,3S)-3-[(cyclohexylcarbamothioylamino)methyl]-3,5,5-trimethylcyclohexyl]thiourea has a molecular weight of 452.78 g/mol, XLogP of 5.16, 5 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-[(1R,3S)-3-[(cyclohexylcarbamothioylamino)methyl]-3,5,5-trimethylcyclohexyl]thiourea is sourced from PubChem (CID 101410739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).