1-(2-cyclohexylsulfanylethyl)-3-(4-methyl-2-pyridinyl)thiourea

C15H23N3S2 — CID 100603174

IUPAC1-(2-cyclohexylsulfanylethyl)-3-(4-methyl-2-pyridinyl)thiourea
SMILESCc1ccnc(NC(=S)NCCSC2CCCCC2)c1
InChIInChI=1S/C15H23N3S2/c1-12-7-8-16-14(11-12)18-15(19)17-9-10-20-13-5-3-2-4-6-13/h7-8,11,13H,2-6,9-10H2,1H3,(H2,16,17,18,19)
InChIKeyDUTIDOASGKCRRA-UHFFFAOYSA-N
MW309.50 g/mol
LogP3.74
Rot. Bonds5

About 1-(2-cyclohexylsulfanylethyl)-3-(4-methyl-2-pyridinyl)thiourea

1-(2-cyclohexylsulfanylethyl)-3-(4-methyl-2-pyridinyl)thiourea (PubChem CID 100603174) has the molecular formula C15H23N3S2 and a molecular weight of 309.50 g/mol. Its IUPAC name is 1-(2-cyclohexylsulfanylethyl)-3-(4-methyl-2-pyridinyl)thiourea.

Molecular Properties

Compound Name1-(2-cyclohexylsulfanylethyl)-3-(4-methyl-2-pyridinyl)thiourea
PubChem CID100603174
Molecular FormulaC15H23N3S2
Molecular Weight309.50 g/mol
Exact Mass309.13
IUPAC Name1-(2-cyclohexylsulfanylethyl)-3-(4-methyl-2-pyridinyl)thiourea
SMILESCc1ccnc(NC(=S)NCCSC2CCCCC2)c1
InChIInChI=1S/C15H23N3S2/c1-12-7-8-16-14(11-12)18-15(19)17-9-10-20-13-5-3-2-4-6-13/h7-8,11,13H,2-6,9-10H2,1H3,(H2,16,17,18,19)
InChIKeyDUTIDOASGKCRRA-UHFFFAOYSA-N
XLogP3.74
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.50
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(2-cyclohexylsulfanylethyl)-3-(5-methyl-2-pyridinyl)thiourea
CID 100603150
1-(3-cyclohexylsulfanylpropyl)-3-(3-methylphenyl)thiourea
CID 100689137
1-(4-methyl-2-pyridinyl)-3-(3-pyrrolidin-1-ylpropyl)thiourea
CID 100631270
1-(3-cyclohexylsulfanylpropyl)-3-(6-methyl-2-pyridinyl)thiourea
CID 100690118
1-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-3-(4-methyl-2-pyridinyl)thiourea
CID 100587483
1-[3-[(4-fluorophenyl)methylsulfanyl]propyl]-3-(4-methyl-2-pyridinyl)thiourea
CID 100699349
N-[2-[(4-methyl-2-pyridinyl)amino]-2-oxoethyl]cyclopentanecarboxamide
CID 46429748
1-[2-(N,4-dimethylanilino)ethyl]-3-(4-methyl-2-pyridinyl)thiourea
CID 100754160
1-(4-bromo-2-fluorophenyl)-3-(2-cyclohexylsulfanylethyl)thiourea
CID 100602819
1-(1-methylcyclohexyl)-3-(4-methyl-2-pyridinyl)thiourea
CID 100772366
ethyl 3-(2-cyclohexylsulfanylethylcarbamothioylamino)benzoate
CID 100602892
1-amino-3-(4-methyl-2-pyridinyl)thiourea
CID 55279966

Frequently Asked Questions

What is the IUPAC name of 1-(2-cyclohexylsulfanylethyl)-3-(4-methyl-2-pyridinyl)thiourea?
The IUPAC name of 1-(2-cyclohexylsulfanylethyl)-3-(4-methyl-2-pyridinyl)thiourea (CID 100603174) is 1-(2-cyclohexylsulfanylethyl)-3-(4-methyl-2-pyridinyl)thiourea.
What is the SMILES notation for 1-(2-cyclohexylsulfanylethyl)-3-(4-methyl-2-pyridinyl)thiourea?
The canonical SMILES for 1-(2-cyclohexylsulfanylethyl)-3-(4-methyl-2-pyridinyl)thiourea is Cc1ccnc(NC(=S)NCCSC2CCCCC2)c1.
What is the InChIKey of 1-(2-cyclohexylsulfanylethyl)-3-(4-methyl-2-pyridinyl)thiourea?
The InChIKey is DUTIDOASGKCRRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3S2/c1-12-7-8-16-14(11-12)18-15(19)17-9-10-20-13-5-3-2-4-6-13/h7-8,11,13H,2-6,9-10H2,1H3,(H2,16,17,18,19).
What are the key properties of 1-(2-cyclohexylsulfanylethyl)-3-(4-methyl-2-pyridinyl)thiourea?
1-(2-cyclohexylsulfanylethyl)-3-(4-methyl-2-pyridinyl)thiourea has a molecular weight of 309.50 g/mol, XLogP of 3.74, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyclohexylsulfanylethyl)-3-(4-methyl-2-pyridinyl)thiourea is sourced from PubChem (CID 100603174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).