1-anilino-3-phenylthiourea

C13H13N3S — CID 775364

IUPAC1-anilino-3-phenylthiourea
SMILESS=C(NNc1ccccc1)Nc1ccccc1
InChIInChI=1S/C13H13N3S/c17-13(14-11-7-3-1-4-8-11)16-15-12-9-5-2-6-10-12/h1-10,15H,(H2,14,16,17)
InChIKeyVGIVYSWGHVFQRP-UHFFFAOYSA-N
MW243.34 g/mol
LogP3.00
Rot. Bonds3

About 1-anilino-3-phenylthiourea

1-anilino-3-phenylthiourea (PubChem CID 775364) has the molecular formula C13H13N3S and a molecular weight of 243.34 g/mol. Its IUPAC name is 1-anilino-3-phenylthiourea.

Molecular Properties

Compound Name1-anilino-3-phenylthiourea
PubChem CID775364
Molecular FormulaC13H13N3S
Molecular Weight243.34 g/mol
Exact Mass243.08
IUPAC Name1-anilino-3-phenylthiourea
SMILESS=C(NNc1ccccc1)Nc1ccccc1
InChIInChI=1S/C13H13N3S/c17-13(14-11-7-3-1-4-8-11)16-15-12-9-5-2-6-10-12/h1-10,15H,(H2,14,16,17)
InChIKeyVGIVYSWGHVFQRP-UHFFFAOYSA-N
XLogP3.00
TPSA36.09 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.34
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_urea_D(8)', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

Phenylthiourea
CID 676454
Diphenylthiourea
CID 700999
(Phenylazo)thioformic acid 2-phenylhydrazide
CID 657262
Hydrazinecarbothioamide, N-phenyl-
CID 730679
Carbonothioic dihydrazide, 2,2'-diphenyl-
CID 3032337
1,1-Diphenyl-2-thiourea
CID 3034143
1,3-Bis(2-fluorophenyl)-2-thiourea
CID 714569
5-Anilino-4-phenyl-4H-1,2,4-triazole-3-thiol
CID 667525
N1-ethyl-2-phenylhydrazine-1-carbothioamide
CID 2731067
4-(2,4-Difluorophenyl)-3-thiosemicarbazide
CID 676451
N-(3-Fluorophenyl)hydrazinecarbothioamide
CID 2737499
4-(2-Ethylphenyl)-3-thiosemicarbazide
CID 2758894

Frequently Asked Questions

What is the IUPAC name of 1-anilino-3-phenylthiourea?
The IUPAC name of 1-anilino-3-phenylthiourea (CID 775364) is 1-anilino-3-phenylthiourea.
What is the SMILES notation for 1-anilino-3-phenylthiourea?
The canonical SMILES for 1-anilino-3-phenylthiourea is S=C(NNc1ccccc1)Nc1ccccc1.
What is the InChIKey of 1-anilino-3-phenylthiourea?
The InChIKey is VGIVYSWGHVFQRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3S/c17-13(14-11-7-3-1-4-8-11)16-15-12-9-5-2-6-10-12/h1-10,15H,(H2,14,16,17).
What are the key properties of 1-anilino-3-phenylthiourea?
1-anilino-3-phenylthiourea has a molecular weight of 243.34 g/mol, XLogP of 3.00, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-anilino-3-phenylthiourea is sourced from PubChem (CID 775364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).