1-[2-(4-methylphenyl)sulfanylethyl]-3-pyridin-3-ylthiourea

C15H17N3S2 — CID 100585048

IUPAC1-[2-(4-methylphenyl)sulfanylethyl]-3-pyridin-3-ylthiourea
SMILESCc1ccc(SCCNC(=S)Nc2cccnc2)cc1
InChIInChI=1S/C15H17N3S2/c1-12-4-6-14(7-5-12)20-10-9-17-15(19)18-13-3-2-8-16-11-13/h2-8,11H,9-10H2,1H3,(H2,17,18,19)
InChIKeyVRMOTYYKHFWMNV-UHFFFAOYSA-N
MW303.46 g/mol
LogP3.47
Rot. Bonds5

About 1-[2-(4-methylphenyl)sulfanylethyl]-3-pyridin-3-ylthiourea

1-[2-(4-methylphenyl)sulfanylethyl]-3-pyridin-3-ylthiourea (PubChem CID 100585048) has the molecular formula C15H17N3S2 and a molecular weight of 303.46 g/mol. Its IUPAC name is 1-[2-(4-methylphenyl)sulfanylethyl]-3-pyridin-3-ylthiourea.

Molecular Properties

Compound Name1-[2-(4-methylphenyl)sulfanylethyl]-3-pyridin-3-ylthiourea
PubChem CID100585048
Molecular FormulaC15H17N3S2
Molecular Weight303.46 g/mol
Exact Mass303.09
IUPAC Name1-[2-(4-methylphenyl)sulfanylethyl]-3-pyridin-3-ylthiourea
SMILESCc1ccc(SCCNC(=S)Nc2cccnc2)cc1
InChIInChI=1S/C15H17N3S2/c1-12-4-6-14(7-5-12)20-10-9-17-15(19)18-13-3-2-8-16-11-13/h2-8,11H,9-10H2,1H3,(H2,17,18,19)
InChIKeyVRMOTYYKHFWMNV-UHFFFAOYSA-N
XLogP3.47
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.46
LogP ≤ 53.47
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'}

Analyze 1-[2-(4-methylphenyl)sulfanylethyl]-3-pyridin-3-ylthiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3,5-difluorophenyl)-3-[2-(4-methylphenyl)sulfanylethyl]thiourea
CID 17272333
1-(2-hydroxyethyl)-3-pyridin-3-ylthiourea
CID 21497182
1-ethyl-3-[2-(4-methylphenyl)sulfanylethyl]thiourea
CID 2287978
1-[(1S)-1-(4-methylphenyl)propyl]-3-pyridin-3-ylthiourea
CID 100651617
1-[3-(4-methylphenyl)sulfanylpropyl]-3-(3-methyl-2-pyridinyl)thiourea
CID 100688978
1-(3-bromophenyl)-3-[3-(4-methylphenyl)sulfanylpropyl]thiourea
CID 100688127
1-prop-2-ynyl-3-pyridin-3-ylthiourea
CID 130744162
1-[3-(4-methylphenyl)sulfanylpropyl]-3-(6-methyl-2-pyridinyl)thiourea
CID 100689011
1-(4-methylphenyl)-3-pyridin-3-ylurea
CID 790714
1-[3-[(2-fluorophenyl)methylsulfanyl]propyl]-3-pyridin-3-ylthiourea
CID 100698285
2-(4-methylphenyl)-N-pyridin-3-ylacetamide
CID 890802
N-[2-(4-methylphenyl)sulfanylethyl]-2-(phenylcarbamoylamino)acetamide
CID 24583699

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methylphenyl)sulfanylethyl]-3-pyridin-3-ylthiourea?
The IUPAC name of 1-[2-(4-methylphenyl)sulfanylethyl]-3-pyridin-3-ylthiourea (CID 100585048) is 1-[2-(4-methylphenyl)sulfanylethyl]-3-pyridin-3-ylthiourea.
What is the SMILES notation for 1-[2-(4-methylphenyl)sulfanylethyl]-3-pyridin-3-ylthiourea?
The canonical SMILES for 1-[2-(4-methylphenyl)sulfanylethyl]-3-pyridin-3-ylthiourea is Cc1ccc(SCCNC(=S)Nc2cccnc2)cc1.
What is the InChIKey of 1-[2-(4-methylphenyl)sulfanylethyl]-3-pyridin-3-ylthiourea?
The InChIKey is VRMOTYYKHFWMNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3S2/c1-12-4-6-14(7-5-12)20-10-9-17-15(19)18-13-3-2-8-16-11-13/h2-8,11H,9-10H2,1H3,(H2,17,18,19).
What are the key properties of 1-[2-(4-methylphenyl)sulfanylethyl]-3-pyridin-3-ylthiourea?
1-[2-(4-methylphenyl)sulfanylethyl]-3-pyridin-3-ylthiourea has a molecular weight of 303.46 g/mol, XLogP of 3.47, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methylphenyl)sulfanylethyl]-3-pyridin-3-ylthiourea is sourced from PubChem (CID 100585048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).