1-cyclohexyl-3-[(1-methylsulfanylcyclopropyl)methyl]thiourea

C12H22N2S2 — CID 107265764

IUPAC1-cyclohexyl-3-[(1-methylsulfanylcyclopropyl)methyl]thiourea
SMILESCSC1(CNC(=S)NC2CCCCC2)CC1
InChIInChI=1S/C12H22N2S2/c1-16-12(7-8-12)9-13-11(15)14-10-5-3-2-4-6-10/h10H,2-9H2,1H3,(H2,13,14,15)
InChIKeyYWGQJSDWHLFAIR-UHFFFAOYSA-N
MW258.46 g/mol
LogP2.68
Rot. Bonds4

About 1-cyclohexyl-3-[(1-methylsulfanylcyclopropyl)methyl]thiourea

1-cyclohexyl-3-[(1-methylsulfanylcyclopropyl)methyl]thiourea (PubChem CID 107265764) has the molecular formula C12H22N2S2 and a molecular weight of 258.46 g/mol. Its IUPAC name is 1-cyclohexyl-3-[(1-methylsulfanylcyclopropyl)methyl]thiourea.

Molecular Properties

Compound Name1-cyclohexyl-3-[(1-methylsulfanylcyclopropyl)methyl]thiourea
PubChem CID107265764
Molecular FormulaC12H22N2S2
Molecular Weight258.46 g/mol
Exact Mass258.12
IUPAC Name1-cyclohexyl-3-[(1-methylsulfanylcyclopropyl)methyl]thiourea
SMILESCSC1(CNC(=S)NC2CCCCC2)CC1
InChIInChI=1S/C12H22N2S2/c1-16-12(7-8-12)9-13-11(15)14-10-5-3-2-4-6-10/h10H,2-9H2,1H3,(H2,13,14,15)
InChIKeyYWGQJSDWHLFAIR-UHFFFAOYSA-N
XLogP2.68
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.46
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-cyclopentyl-3-[(1-methylcyclopentyl)methyl]thiourea
CID 116508698
1-cyclohexyl-3-[(1-methoxycyclobutyl)methyl]thiourea
CID 113360608
1-cyclohexyl-3-[(1,4-dimethylpiperidin-4-yl)methyl]thiourea
CID 103975342
1-cyclopentyl-3-(2-methylsulfanylethyl)thiourea
CID 115760787
1-cyclooctyl-3-propylthiourea
CID 19650537
1-cyclohexyl-3-[(1R,3S)-3-[(cyclohexylcarbamothioylamino)methyl]-3,5,5-trimethylcyclohexyl]thiourea
CID 101410739
1-cycloheptyl-3-[4-(cyclohexylcarbamothioylamino)butyl]thiourea
CID 131972404
1-cyclohexyl-N-[(1-methylsulfanylcyclobutyl)methyl]methanamine
CID 107266985
1-cyclohexyl-3-[5-(cyclohexylcarbamothioylamino)pentyl]thiourea
CID 131972523
1-cyclopropyl-3-[[1-(2-methylpropyl)cyclopentyl]methyl]thiourea
CID 115687367
1-cyclohexyl-3-(2-methylbutan-2-yl)thiourea
CID 19652807
1-(3-methoxypropyl)-3-[(1-methylsulfanylcyclopentyl)methyl]thiourea
CID 114115865

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-[(1-methylsulfanylcyclopropyl)methyl]thiourea?
The IUPAC name of 1-cyclohexyl-3-[(1-methylsulfanylcyclopropyl)methyl]thiourea (CID 107265764) is 1-cyclohexyl-3-[(1-methylsulfanylcyclopropyl)methyl]thiourea.
What is the SMILES notation for 1-cyclohexyl-3-[(1-methylsulfanylcyclopropyl)methyl]thiourea?
The canonical SMILES for 1-cyclohexyl-3-[(1-methylsulfanylcyclopropyl)methyl]thiourea is CSC1(CNC(=S)NC2CCCCC2)CC1.
What is the InChIKey of 1-cyclohexyl-3-[(1-methylsulfanylcyclopropyl)methyl]thiourea?
The InChIKey is YWGQJSDWHLFAIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2S2/c1-16-12(7-8-12)9-13-11(15)14-10-5-3-2-4-6-10/h10H,2-9H2,1H3,(H2,13,14,15).
What are the key properties of 1-cyclohexyl-3-[(1-methylsulfanylcyclopropyl)methyl]thiourea?
1-cyclohexyl-3-[(1-methylsulfanylcyclopropyl)methyl]thiourea has a molecular weight of 258.46 g/mol, XLogP of 2.68, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-[(1-methylsulfanylcyclopropyl)methyl]thiourea is sourced from PubChem (CID 107265764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).