1-(3-cyclohexylsulfanylpropyl)-3-(3-methylphenyl)thiourea

C17H26N2S2 — CID 100689137

IUPAC1-(3-cyclohexylsulfanylpropyl)-3-(3-methylphenyl)thiourea
SMILESCc1cccc(NC(=S)NCCCSC2CCCCC2)c1
InChIInChI=1S/C17H26N2S2/c1-14-7-5-8-15(13-14)19-17(20)18-11-6-12-21-16-9-3-2-4-10-16/h5,7-8,13,16H,2-4,6,9-12H2,1H3,(H2,18,19,20)
InChIKeyTXPDSOHYLPNPOO-UHFFFAOYSA-N
MW322.54 g/mol
LogP4.74
Rot. Bonds6

About 1-(3-cyclohexylsulfanylpropyl)-3-(3-methylphenyl)thiourea

1-(3-cyclohexylsulfanylpropyl)-3-(3-methylphenyl)thiourea (PubChem CID 100689137) has the molecular formula C17H26N2S2 and a molecular weight of 322.54 g/mol. Its IUPAC name is 1-(3-cyclohexylsulfanylpropyl)-3-(3-methylphenyl)thiourea.

Molecular Properties

Compound Name1-(3-cyclohexylsulfanylpropyl)-3-(3-methylphenyl)thiourea
PubChem CID100689137
Molecular FormulaC17H26N2S2
Molecular Weight322.54 g/mol
Exact Mass322.15
IUPAC Name1-(3-cyclohexylsulfanylpropyl)-3-(3-methylphenyl)thiourea
SMILESCc1cccc(NC(=S)NCCCSC2CCCCC2)c1
InChIInChI=1S/C17H26N2S2/c1-14-7-5-8-15(13-14)19-17(20)18-11-6-12-21-16-9-3-2-4-10-16/h5,7-8,13,16H,2-4,6,9-12H2,1H3,(H2,18,19,20)
InChIKeyTXPDSOHYLPNPOO-UHFFFAOYSA-N
XLogP4.74
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.54
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3-cyclohexylsulfanylpropyl)-3-(3-fluorophenyl)thiourea
CID 100689537
1-(3-cyclohexylsulfanylpropyl)-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea
CID 100689630
1-(3-cyclohexylsulfanylpropyl)-3-(6-methyl-2-pyridinyl)thiourea
CID 100690118
ethyl 3-(2-cyclohexylsulfanylethylcarbamothioylamino)benzoate
CID 100602892
1-(3-methylphenyl)-3-nonylthiourea
CID 19651083
1-(2-cyclohexylsulfanylethyl)-3-(4-methyl-2-pyridinyl)thiourea
CID 100603174
1-cycloheptyl-3-(3-methylphenyl)thiourea
CID 8627954
N-(3-cyclohexylsulfanylpropyl)-2-(3-methyl-N-methylsulfonylanilino)acetamide
CID 30217868
1-(3-bromophenyl)-3-[3-(4-methylphenyl)sulfanylpropyl]thiourea
CID 100688127
1-(2-cyclohexylsulfanylethyl)-3-(5-methyl-2-pyridinyl)thiourea
CID 100603150
diethyl-[2-[(3-methylphenyl)carbamothioylamino]ethyl]azanium
CID 8619724
1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-(3-methylphenyl)thiourea
CID 94087666

Frequently Asked Questions

What is the IUPAC name of 1-(3-cyclohexylsulfanylpropyl)-3-(3-methylphenyl)thiourea?
The IUPAC name of 1-(3-cyclohexylsulfanylpropyl)-3-(3-methylphenyl)thiourea (CID 100689137) is 1-(3-cyclohexylsulfanylpropyl)-3-(3-methylphenyl)thiourea.
What is the SMILES notation for 1-(3-cyclohexylsulfanylpropyl)-3-(3-methylphenyl)thiourea?
The canonical SMILES for 1-(3-cyclohexylsulfanylpropyl)-3-(3-methylphenyl)thiourea is Cc1cccc(NC(=S)NCCCSC2CCCCC2)c1.
What is the InChIKey of 1-(3-cyclohexylsulfanylpropyl)-3-(3-methylphenyl)thiourea?
The InChIKey is TXPDSOHYLPNPOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2S2/c1-14-7-5-8-15(13-14)19-17(20)18-11-6-12-21-16-9-3-2-4-10-16/h5,7-8,13,16H,2-4,6,9-12H2,1H3,(H2,18,19,20).
What are the key properties of 1-(3-cyclohexylsulfanylpropyl)-3-(3-methylphenyl)thiourea?
1-(3-cyclohexylsulfanylpropyl)-3-(3-methylphenyl)thiourea has a molecular weight of 322.54 g/mol, XLogP of 4.74, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyclohexylsulfanylpropyl)-3-(3-methylphenyl)thiourea is sourced from PubChem (CID 100689137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).