1-[3-(4-methylphenyl)sulfanylpropyl]-3-(6-methyl-2-pyridinyl)thiourea

C17H21N3S2 — CID 100689011

IUPAC1-[3-(4-methylphenyl)sulfanylpropyl]-3-(6-methyl-2-pyridinyl)thiourea
SMILESCc1ccc(SCCCNC(=S)Nc2cccc(C)n2)cc1
InChIInChI=1S/C17H21N3S2/c1-13-7-9-15(10-8-13)22-12-4-11-18-17(21)20-16-6-3-5-14(2)19-16/h3,5-10H,4,11-12H2,1-2H3,(H2,18,19,20,21)
InChIKeyGEPQTAVLBRPKGK-UHFFFAOYSA-N
MW331.51 g/mol
LogP4.17
Rot. Bonds6

About 1-[3-(4-methylphenyl)sulfanylpropyl]-3-(6-methyl-2-pyridinyl)thiourea

1-[3-(4-methylphenyl)sulfanylpropyl]-3-(6-methyl-2-pyridinyl)thiourea (PubChem CID 100689011) has the molecular formula C17H21N3S2 and a molecular weight of 331.51 g/mol. Its IUPAC name is 1-[3-(4-methylphenyl)sulfanylpropyl]-3-(6-methyl-2-pyridinyl)thiourea.

Molecular Properties

Compound Name1-[3-(4-methylphenyl)sulfanylpropyl]-3-(6-methyl-2-pyridinyl)thiourea
PubChem CID100689011
Molecular FormulaC17H21N3S2
Molecular Weight331.51 g/mol
Exact Mass331.12
IUPAC Name1-[3-(4-methylphenyl)sulfanylpropyl]-3-(6-methyl-2-pyridinyl)thiourea
SMILESCc1ccc(SCCCNC(=S)Nc2cccc(C)n2)cc1
InChIInChI=1S/C17H21N3S2/c1-13-7-9-15(10-8-13)22-12-4-11-18-17(21)20-16-6-3-5-14(2)19-16/h3,5-10H,4,11-12H2,1-2H3,(H2,18,19,20,21)
InChIKeyGEPQTAVLBRPKGK-UHFFFAOYSA-N
XLogP4.17
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.51
LogP ≤ 54.17
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-(6-methyl-2-pyridinyl)thiourea
CID 100690118
1-[3-(3-methylphenyl)propyl]-3-(6-methyl-2-pyridinyl)thiourea
CID 100614312
1-(3-bromophenyl)-3-[3-(4-methylphenyl)sulfanylpropyl]thiourea
CID 100688127
1-[3-(4-methylphenyl)sulfanylpropyl]-3-(3-methyl-2-pyridinyl)thiourea
CID 100688978
1-[(1R)-1-(4-methylphenyl)ethyl]-3-(6-methyl-2-pyridinyl)thiourea
CID 100645539
1-[2-(4-methylphenyl)sulfanylethyl]-3-pyridin-3-ylthiourea
CID 100585048
1-[3-(4-ethoxyphenyl)propyl]-3-(6-methyl-2-pyridinyl)thiourea
CID 100702008
1-[1-(4-methylphenyl)propyl]-3-(6-methyl-2-pyridinyl)thiourea
CID 133215492
1-(8-methoxyquinolin-5-yl)-3-[3-(4-methylphenyl)sulfanylpropyl]thiourea
CID 100689105
1-(2,6-difluorophenyl)-3-[3-(4-methoxyphenyl)sulfanylpropyl]thiourea
CID 100755693
1-(4-methylphenyl)-3-(3-methylsulfanylpropyl)thiourea
CID 2446999
1-(6-methyl-2-pyridinyl)-3-[(2S)-2-phenylpropyl]thiourea
CID 3008818

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-methylphenyl)sulfanylpropyl]-3-(6-methyl-2-pyridinyl)thiourea?
The IUPAC name of 1-[3-(4-methylphenyl)sulfanylpropyl]-3-(6-methyl-2-pyridinyl)thiourea (CID 100689011) is 1-[3-(4-methylphenyl)sulfanylpropyl]-3-(6-methyl-2-pyridinyl)thiourea.
What is the SMILES notation for 1-[3-(4-methylphenyl)sulfanylpropyl]-3-(6-methyl-2-pyridinyl)thiourea?
The canonical SMILES for 1-[3-(4-methylphenyl)sulfanylpropyl]-3-(6-methyl-2-pyridinyl)thiourea is Cc1ccc(SCCCNC(=S)Nc2cccc(C)n2)cc1.
What is the InChIKey of 1-[3-(4-methylphenyl)sulfanylpropyl]-3-(6-methyl-2-pyridinyl)thiourea?
The InChIKey is GEPQTAVLBRPKGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3S2/c1-13-7-9-15(10-8-13)22-12-4-11-18-17(21)20-16-6-3-5-14(2)19-16/h3,5-10H,4,11-12H2,1-2H3,(H2,18,19,20,21).
What are the key properties of 1-[3-(4-methylphenyl)sulfanylpropyl]-3-(6-methyl-2-pyridinyl)thiourea?
1-[3-(4-methylphenyl)sulfanylpropyl]-3-(6-methyl-2-pyridinyl)thiourea has a molecular weight of 331.51 g/mol, XLogP of 4.17, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-methylphenyl)sulfanylpropyl]-3-(6-methyl-2-pyridinyl)thiourea is sourced from PubChem (CID 100689011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).