1-(3-cyclohexylsulfanylpropyl)-3-(6-methyl-2-pyridinyl)thiourea

C16H25N3S2 — CID 100690118

IUPAC1-(3-cyclohexylsulfanylpropyl)-3-(6-methyl-2-pyridinyl)thiourea
SMILESCc1cccc(NC(=S)NCCCSC2CCCCC2)n1
InChIInChI=1S/C16H25N3S2/c1-13-7-5-10-15(18-13)19-16(20)17-11-6-12-21-14-8-3-2-4-9-14/h5,7,10,14H,2-4,6,8-9,11-12H2,1H3,(H2,17,18,19,20)
InChIKeyREJQJPKRBVKSQL-UHFFFAOYSA-N
MW323.53 g/mol
LogP4.13
Rot. Bonds6

About 1-(3-cyclohexylsulfanylpropyl)-3-(6-methyl-2-pyridinyl)thiourea

1-(3-cyclohexylsulfanylpropyl)-3-(6-methyl-2-pyridinyl)thiourea (PubChem CID 100690118) has the molecular formula C16H25N3S2 and a molecular weight of 323.53 g/mol. Its IUPAC name is 1-(3-cyclohexylsulfanylpropyl)-3-(6-methyl-2-pyridinyl)thiourea.

Molecular Properties

Compound Name1-(3-cyclohexylsulfanylpropyl)-3-(6-methyl-2-pyridinyl)thiourea
PubChem CID100690118
Molecular FormulaC16H25N3S2
Molecular Weight323.53 g/mol
Exact Mass323.15
IUPAC Name1-(3-cyclohexylsulfanylpropyl)-3-(6-methyl-2-pyridinyl)thiourea
SMILESCc1cccc(NC(=S)NCCCSC2CCCCC2)n1
InChIInChI=1S/C16H25N3S2/c1-13-7-5-10-15(18-13)19-16(20)17-11-6-12-21-14-8-3-2-4-9-14/h5,7,10,14H,2-4,6,8-9,11-12H2,1H3,(H2,17,18,19,20)
InChIKeyREJQJPKRBVKSQL-UHFFFAOYSA-N
XLogP4.13
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.53
LogP ≤ 54.13
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-(3-cyclohexylsulfanylpropyl)-3-(3-methylphenyl)thiourea
CID 100689137
1-[3-(4-methylphenyl)sulfanylpropyl]-3-(6-methyl-2-pyridinyl)thiourea
CID 100689011
1-(3-cyclohexylsulfanylpropyl)-3-(3-fluorophenyl)thiourea
CID 100689537
1-[3-(2-ethylpiperidin-1-yl)propyl]-3-(6-methyl-2-pyridinyl)thiourea
CID 133154590
1-(2-cyclohexylsulfanylethyl)-3-(5-methyl-2-pyridinyl)thiourea
CID 100603150
1-(2-cyclohexylsulfanylethyl)-3-(4-methyl-2-pyridinyl)thiourea
CID 100603174
1-[3-(3-methylphenyl)propyl]-3-(6-methyl-2-pyridinyl)thiourea
CID 100614312
1-(3-cyclohexylsulfanylpropyl)-3-[3-[methyl(methylsulfonyl)amino]phenyl]thiourea
CID 100689630
1-[3-(3,4-dihydro-2H-quinolin-1-yl)propyl]-3-(6-methyl-2-pyridinyl)thiourea
CID 100742318
1-[3-(4-ethoxyphenyl)propyl]-3-(6-methyl-2-pyridinyl)thiourea
CID 100702008
4-(cyclohexylcarbamoylamino)-N-(6-methyl-2-pyridinyl)butanamide
CID 18146705
ethyl 3-(2-cyclohexylsulfanylethylcarbamothioylamino)benzoate
CID 100602892

Frequently Asked Questions

What is the IUPAC name of 1-(3-cyclohexylsulfanylpropyl)-3-(6-methyl-2-pyridinyl)thiourea?
The IUPAC name of 1-(3-cyclohexylsulfanylpropyl)-3-(6-methyl-2-pyridinyl)thiourea (CID 100690118) is 1-(3-cyclohexylsulfanylpropyl)-3-(6-methyl-2-pyridinyl)thiourea.
What is the SMILES notation for 1-(3-cyclohexylsulfanylpropyl)-3-(6-methyl-2-pyridinyl)thiourea?
The canonical SMILES for 1-(3-cyclohexylsulfanylpropyl)-3-(6-methyl-2-pyridinyl)thiourea is Cc1cccc(NC(=S)NCCCSC2CCCCC2)n1.
What is the InChIKey of 1-(3-cyclohexylsulfanylpropyl)-3-(6-methyl-2-pyridinyl)thiourea?
The InChIKey is REJQJPKRBVKSQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3S2/c1-13-7-5-10-15(18-13)19-16(20)17-11-6-12-21-14-8-3-2-4-9-14/h5,7,10,14H,2-4,6,8-9,11-12H2,1H3,(H2,17,18,19,20).
What are the key properties of 1-(3-cyclohexylsulfanylpropyl)-3-(6-methyl-2-pyridinyl)thiourea?
1-(3-cyclohexylsulfanylpropyl)-3-(6-methyl-2-pyridinyl)thiourea has a molecular weight of 323.53 g/mol, XLogP of 4.13, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyclohexylsulfanylpropyl)-3-(6-methyl-2-pyridinyl)thiourea is sourced from PubChem (CID 100690118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).