1-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3-(4-methylphenyl)urea

C16H13ClN4OS — CID 881128

IUPAC1-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3-(4-methylphenyl)urea
SMILESCc1ccc(NC(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)cc1
InChIInChI=1S/C16H13ClN4OS/c1-10-2-8-13(9-3-10)18-15(22)19-16-21-20-14(23-16)11-4-6-12(17)7-5-11/h2-9H,1H3,(H2,18,19,21,22)
InChIKeyIXHYGIGHTKVHLH-UHFFFAOYSA-N
MW344.83 g/mol
LogP4.81
Rot. Bonds3

About 1-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3-(4-methylphenyl)urea

1-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3-(4-methylphenyl)urea (PubChem CID 881128) has the molecular formula C16H13ClN4OS and a molecular weight of 344.83 g/mol. Its IUPAC name is 1-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3-(4-methylphenyl)urea.

Molecular Properties

Compound Name1-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3-(4-methylphenyl)urea
PubChem CID881128
Molecular FormulaC16H13ClN4OS
Molecular Weight344.83 g/mol
Exact Mass344.05
IUPAC Name1-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3-(4-methylphenyl)urea
SMILESCc1ccc(NC(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)cc1
InChIInChI=1S/C16H13ClN4OS/c1-10-2-8-13(9-3-10)18-15(22)19-16-21-20-14(23-16)11-4-6-12(17)7-5-11/h2-9H,1H3,(H2,18,19,21,22)
InChIKeyIXHYGIGHTKVHLH-UHFFFAOYSA-N
XLogP4.81
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.83
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3,4-dimethylphenyl)-3-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]urea
CID 931488
2-(4-chlorophenyl)-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 100533988
1-(4-chlorophenyl)-3-[5-(3-fluorophenyl)-1,3,4-thiadiazol-2-yl]urea
CID 744032
(E)-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3-(4-methylphenyl)prop-2-enamide
CID 57403076
(2S)-2-(4-chlorophenyl)sulfanyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 7121110
N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3-methylbenzamide
CID 16813777
4-chloro-2-fluoro-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 100536122
1-[5-(4-tert-butylphenyl)-1,3,4-thiadiazol-2-yl]-3-(3-chlorophenyl)urea
CID 15993448
4-(4-chlorophenyl)sulfanyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 100552715
(2R,3R)-N-(4-chlorophenyl)-2,3-dihydroxy-N'-(5-phenyl-1,3,4-thiadiazol-2-yl)butanediamide
CID 139078628
5-[4-[(2-chlorophenyl)carbamoylamino]phenyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 50775778
(2R,3S)-2-[(3-chloro-4-fluorophenyl)carbamoylamino]-3-methyl-N-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]pentanamide
CID 92517041

Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3-(4-methylphenyl)urea?
The IUPAC name of 1-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3-(4-methylphenyl)urea (CID 881128) is 1-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3-(4-methylphenyl)urea.
What is the SMILES notation for 1-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3-(4-methylphenyl)urea?
The canonical SMILES for 1-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3-(4-methylphenyl)urea is Cc1ccc(NC(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)cc1.
What is the InChIKey of 1-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3-(4-methylphenyl)urea?
The InChIKey is IXHYGIGHTKVHLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN4OS/c1-10-2-8-13(9-3-10)18-15(22)19-16-21-20-14(23-16)11-4-6-12(17)7-5-11/h2-9H,1H3,(H2,18,19,21,22).
What are the key properties of 1-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3-(4-methylphenyl)urea?
1-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3-(4-methylphenyl)urea has a molecular weight of 344.83 g/mol, XLogP of 4.81, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3-(4-methylphenyl)urea is sourced from PubChem (CID 881128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).