1-phenyl-3-(pyridin-3-ylmethyl)thiourea

C13H13N3S — CID 804302

IUPAC1-phenyl-3-(pyridin-3-ylmethyl)thiourea
SMILESS=C(NCc1cccnc1)Nc1ccccc1
InChIInChI=1S/C13H13N3S/c17-13(16-12-6-2-1-3-7-12)15-10-11-5-4-8-14-9-11/h1-9H,10H2,(H2,15,16,17)
InChIKeyQFHALJZCNJGTFQ-UHFFFAOYSA-N
MW243.34 g/mol
LogP2.57
Rot. Bonds3

About 1-phenyl-3-(pyridin-3-ylmethyl)thiourea

1-phenyl-3-(pyridin-3-ylmethyl)thiourea (PubChem CID 804302) has the molecular formula C13H13N3S and a molecular weight of 243.34 g/mol. Its IUPAC name is 1-phenyl-3-(pyridin-3-ylmethyl)thiourea.

Molecular Properties

Compound Name1-phenyl-3-(pyridin-3-ylmethyl)thiourea
PubChem CID804302
Molecular FormulaC13H13N3S
Molecular Weight243.34 g/mol
Exact Mass243.08
IUPAC Name1-phenyl-3-(pyridin-3-ylmethyl)thiourea
SMILESS=C(NCc1cccnc1)Nc1ccccc1
InChIInChI=1S/C13H13N3S/c17-13(16-12-6-2-1-3-7-12)15-10-11-5-4-8-14-9-11/h1-9H,10H2,(H2,15,16,17)
InChIKeyQFHALJZCNJGTFQ-UHFFFAOYSA-N
XLogP2.57
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.34
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(pyridin-3-ylmethylcarbamothioylamino)phenyl]acetamide
CID 7678953
azane;1-phenyl-3-(pyridin-3-ylmethyl)urea
CID 175504411
(1Z)-1-[anilino(phenyl)methylidene]-3-(pyridin-3-ylmethyl)thiourea
CID 57325851
(1E)-1-[anilino(phenyl)methylidene]-3-(pyridin-3-ylmethyl)thiourea
CID 140779029
1-(3-acetylphenyl)-3-(pyridin-3-ylmethyl)thiourea
CID 970859
methyl 2-[4-(pyridin-3-ylmethylcarbamothioylamino)phenyl]acetate
CID 940583
1-(1-phenylethyl)-3-(pyridin-3-ylmethyl)thiourea
CID 19686584
1-propyl-3-(pyridin-3-ylmethyl)thiourea
CID 19686579
1-(naphthalen-1-ylmethyl)-3-(pyridin-3-ylmethyl)thiourea
CID 23822085
1-cyclopropyl-3-(pyridin-3-ylmethyl)thiourea
CID 972429
pyridin-3-ylmethylcarbamodithioic acid;hydrochloride
CID 89413120
4-N-phenyl-1-N-(pyridin-3-ylmethyl)cyclohexane-1,4-dicarboxamide
CID 109148792

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-3-(pyridin-3-ylmethyl)thiourea?
The IUPAC name of 1-phenyl-3-(pyridin-3-ylmethyl)thiourea (CID 804302) is 1-phenyl-3-(pyridin-3-ylmethyl)thiourea.
What is the SMILES notation for 1-phenyl-3-(pyridin-3-ylmethyl)thiourea?
The canonical SMILES for 1-phenyl-3-(pyridin-3-ylmethyl)thiourea is S=C(NCc1cccnc1)Nc1ccccc1.
What is the InChIKey of 1-phenyl-3-(pyridin-3-ylmethyl)thiourea?
The InChIKey is QFHALJZCNJGTFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3S/c17-13(16-12-6-2-1-3-7-12)15-10-11-5-4-8-14-9-11/h1-9H,10H2,(H2,15,16,17).
What are the key properties of 1-phenyl-3-(pyridin-3-ylmethyl)thiourea?
1-phenyl-3-(pyridin-3-ylmethyl)thiourea has a molecular weight of 243.34 g/mol, XLogP of 2.57, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-3-(pyridin-3-ylmethyl)thiourea is sourced from PubChem (CID 804302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).