1-(2-methylsulfanylphenyl)-3-pyridin-2-ylthiourea

C13H13N3S2 — CID 5249658

IUPAC1-(2-methylsulfanylphenyl)-3-pyridin-2-ylthiourea
SMILESCSc1ccccc1NC(=S)Nc1ccccn1
InChIInChI=1S/C13H13N3S2/c1-18-11-7-3-2-6-10(11)15-13(17)16-12-8-4-5-9-14-12/h2-9H,1H3,(H2,14,15,16,17)
InChIKeyGGTFCZLHOPMTAO-UHFFFAOYSA-N
MW275.40 g/mol
LogP3.61
Rot. Bonds3

About 1-(2-methylsulfanylphenyl)-3-pyridin-2-ylthiourea

1-(2-methylsulfanylphenyl)-3-pyridin-2-ylthiourea (PubChem CID 5249658) has the molecular formula C13H13N3S2 and a molecular weight of 275.40 g/mol. Its IUPAC name is 1-(2-methylsulfanylphenyl)-3-pyridin-2-ylthiourea.

Molecular Properties

Compound Name1-(2-methylsulfanylphenyl)-3-pyridin-2-ylthiourea
PubChem CID5249658
Molecular FormulaC13H13N3S2
Molecular Weight275.40 g/mol
Exact Mass275.06
IUPAC Name1-(2-methylsulfanylphenyl)-3-pyridin-2-ylthiourea
SMILESCSc1ccccc1NC(=S)Nc1ccccn1
InChIInChI=1S/C13H13N3S2/c1-18-11-7-3-2-6-10(11)15-13(17)16-12-8-4-5-9-14-12/h2-9H,1H3,(H2,14,15,16,17)
InChIKeyGGTFCZLHOPMTAO-UHFFFAOYSA-N
XLogP3.61
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.40
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2,3-dimethylphenyl)-3-pyridin-2-ylthiourea
CID 800382
1-(2-methylsulfanylphenyl)-3-phenylthiourea
CID 17281496
1-(2-methylsulfanylphenyl)-3-(1-phenylethyl)thiourea
CID 19648711
1-(3,5-dimethoxyphenyl)-3-(2-methylsulfanylphenyl)thiourea
CID 17284844
pyridin-2-ylthiourea
CID 1490491
1-(2-chloro-6-methylphenyl)-3-pyridin-2-ylthiourea
CID 10683964
1-(2-methylprop-2-enyl)-3-pyridin-2-ylthiourea
CID 780336
methyl 4-(pyridin-2-ylcarbamothioylamino)benzoate
CID 726295
1-(2,5-dimethoxyphenyl)-3-(2-methylsulfanylphenyl)thiourea
CID 19648706
1-(2-methylsulfanylphenyl)-3-(4-nitrophenyl)thiourea
CID 2956868
1-(2-bromophenyl)-3-[2-[[2-[(2-bromophenyl)carbamothioylamino]phenyl]disulfanyl]phenyl]thiourea
CID 122194386
1-(2-hydroxy-4-nitrophenyl)-3-pyridin-2-ylthiourea
CID 141486906

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylsulfanylphenyl)-3-pyridin-2-ylthiourea?
The IUPAC name of 1-(2-methylsulfanylphenyl)-3-pyridin-2-ylthiourea (CID 5249658) is 1-(2-methylsulfanylphenyl)-3-pyridin-2-ylthiourea.
What is the SMILES notation for 1-(2-methylsulfanylphenyl)-3-pyridin-2-ylthiourea?
The canonical SMILES for 1-(2-methylsulfanylphenyl)-3-pyridin-2-ylthiourea is CSc1ccccc1NC(=S)Nc1ccccn1.
What is the InChIKey of 1-(2-methylsulfanylphenyl)-3-pyridin-2-ylthiourea?
The InChIKey is GGTFCZLHOPMTAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3S2/c1-18-11-7-3-2-6-10(11)15-13(17)16-12-8-4-5-9-14-12/h2-9H,1H3,(H2,14,15,16,17).
What are the key properties of 1-(2-methylsulfanylphenyl)-3-pyridin-2-ylthiourea?
1-(2-methylsulfanylphenyl)-3-pyridin-2-ylthiourea has a molecular weight of 275.40 g/mol, XLogP of 3.61, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylsulfanylphenyl)-3-pyridin-2-ylthiourea is sourced from PubChem (CID 5249658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).