1-[(4-methylphenyl)sulfonylamino]-3-phenylthiourea

C14H15N3O2S2 — CID 736888

IUPAC1-[(4-methylphenyl)sulfonylamino]-3-phenylthiourea
SMILESCc1ccc(S(=O)(=O)NNC(=S)Nc2ccccc2)cc1
InChIInChI=1S/C14H15N3O2S2/c1-11-7-9-13(10-8-11)21(18,19)17-16-14(20)15-12-5-3-2-4-6-12/h2-10,17H,1H3,(H2,15,16,20)
InChIKeyYCZRVDXTUMRYJQ-UHFFFAOYSA-N
MW321.43 g/mol
LogP2.17
Rot. Bonds4

About 1-[(4-methylphenyl)sulfonylamino]-3-phenylthiourea

1-[(4-methylphenyl)sulfonylamino]-3-phenylthiourea (PubChem CID 736888) has the molecular formula C14H15N3O2S2 and a molecular weight of 321.43 g/mol. Its IUPAC name is 1-[(4-methylphenyl)sulfonylamino]-3-phenylthiourea.

Molecular Properties

Compound Name1-[(4-methylphenyl)sulfonylamino]-3-phenylthiourea
PubChem CID736888
Molecular FormulaC14H15N3O2S2
Molecular Weight321.43 g/mol
Exact Mass321.06
IUPAC Name1-[(4-methylphenyl)sulfonylamino]-3-phenylthiourea
SMILESCc1ccc(S(=O)(=O)NNC(=S)Nc2ccccc2)cc1
InChIInChI=1S/C14H15N3O2S2/c1-11-7-9-13(10-8-11)21(18,19)17-16-14(20)15-12-5-3-2-4-6-12/h2-10,17H,1H3,(H2,15,16,20)
InChIKeyYCZRVDXTUMRYJQ-UHFFFAOYSA-N
XLogP2.17
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.43
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-Phenyl-3-(p-toluenesulfonyl)urea
CID 847415
N-({[4-(Aminosulfonyl)phenyl]amino}carbonyl)-4-methylbenzenesulfonamide
CID 6852128
Urea, 1-phenyl-2-thio-3-(p-tolylsulfonyl)-
CID 726363
1-(4-Iodophenyl)-3-[2-(4-sulfamoylphenyl)ethyl]thiourea
CID 87523231
1-(3-Fluorophenyl)-3-[(4-methylphenyl)sulfonylamino]thiourea
CID 2725313
1-Phenyl-3-[2-(4-sulfamoylphenyl)ethyl]thiourea
CID 747569
N-(Benzenesulfonyl)-N'-phenylcarbamimidothioic acid
CID 726366
1-[(4-Methylphenyl)sulfonylamino]-3-(4-sulfamoylphenyl)urea
CID 118710602
N-(2,3-dimethylphenyl)-2-[(4-methylphenyl)sulfonyl]hydrazinecarbothioamide
CID 978146
2-[(2,4-dimethylphenyl)sulfonyl]-N-(2-fluorophenyl)hydrazinecarboxamide
CID 24818675
N-(4-chlorophenyl)-2-[(4-methylphenyl)sulfonyl]hydrazinecarboxamide
CID 381837
4-ethyl-N-(phenylcarbamothioyl)benzenesulfonamide
CID 955775

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methylphenyl)sulfonylamino]-3-phenylthiourea?
The IUPAC name of 1-[(4-methylphenyl)sulfonylamino]-3-phenylthiourea (CID 736888) is 1-[(4-methylphenyl)sulfonylamino]-3-phenylthiourea.
What is the SMILES notation for 1-[(4-methylphenyl)sulfonylamino]-3-phenylthiourea?
The canonical SMILES for 1-[(4-methylphenyl)sulfonylamino]-3-phenylthiourea is Cc1ccc(S(=O)(=O)NNC(=S)Nc2ccccc2)cc1.
What is the InChIKey of 1-[(4-methylphenyl)sulfonylamino]-3-phenylthiourea?
The InChIKey is YCZRVDXTUMRYJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2S2/c1-11-7-9-13(10-8-11)21(18,19)17-16-14(20)15-12-5-3-2-4-6-12/h2-10,17H,1H3,(H2,15,16,20).
What are the key properties of 1-[(4-methylphenyl)sulfonylamino]-3-phenylthiourea?
1-[(4-methylphenyl)sulfonylamino]-3-phenylthiourea has a molecular weight of 321.43 g/mol, XLogP of 2.17, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methylphenyl)sulfonylamino]-3-phenylthiourea is sourced from PubChem (CID 736888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).