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

C16H13ClN4OS — CID 110874844

IUPAC1-(4-chlorophenyl)-3-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]urea
SMILESO=C(NCc1nnc(-c2ccccc2)s1)Nc1ccc(Cl)cc1
InChIInChI=1S/C16H13ClN4OS/c17-12-6-8-13(9-7-12)19-16(22)18-10-14-20-21-15(23-14)11-4-2-1-3-5-11/h1-9H,10H2,(H2,18,19,22)
InChIKeyHVJHOZHRHHEKHO-UHFFFAOYSA-N
MW344.83 g/mol
LogP4.18
Rot. Bonds4

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

1-(4-chlorophenyl)-3-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]urea (PubChem CID 110874844) has the molecular formula C16H13ClN4OS and a molecular weight of 344.83 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]urea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]urea
PubChem CID110874844
Molecular FormulaC16H13ClN4OS
Molecular Weight344.83 g/mol
Exact Mass344.05
IUPAC Name1-(4-chlorophenyl)-3-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]urea
SMILESO=C(NCc1nnc(-c2ccccc2)s1)Nc1ccc(Cl)cc1
InChIInChI=1S/C16H13ClN4OS/c17-12-6-8-13(9-7-12)19-16(22)18-10-14-20-21-15(23-14)11-4-2-1-3-5-11/h1-9H,10H2,(H2,18,19,22)
InChIKeyHVJHOZHRHHEKHO-UHFFFAOYSA-N
XLogP4.18
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.83
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]benzamide
CID 110873740
2,6-dihydroxy-N-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]benzamide
CID 154751637
5-[[(3-chloro-4-fluorophenyl)carbamoylamino]methyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 53100149
(2R,3R)-N-(4-chlorophenyl)-2,3-dihydroxy-N'-(5-phenyl-1,3,4-thiadiazol-2-yl)butanediamide
CID 139078628
1-[(4-chlorophenyl)methyl]-3-[4-[(2-phenylphenyl)sulfanylamino]phenyl]urea
CID 123573415
1-(4-chlorophenyl)-3-[2-(4-phenylphenyl)ethyl]urea
CID 155436724
1-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3-(4-methylphenyl)urea
CID 881128
2-[(4-chlorophenyl)carbamoylamino]-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide
CID 3562395
(2R)-2-[(4-bromophenyl)carbamoylamino]-N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide
CID 98430112
5-[[(5-chloro-2-methylphenyl)carbamoylamino]methyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 53100148
1-(4-chlorophenyl)-3-[4-(2-phenyl-1,3-thiazol-4-yl)phenyl]urea
CID 108780501
1-(3-chlorophenyl)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]urea
CID 110874593

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]urea?
The IUPAC name of 1-(4-chlorophenyl)-3-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]urea (CID 110874844) is 1-(4-chlorophenyl)-3-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]urea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]urea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]urea is O=C(NCc1nnc(-c2ccccc2)s1)Nc1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-3-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]urea?
The InChIKey is HVJHOZHRHHEKHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN4OS/c17-12-6-8-13(9-7-12)19-16(22)18-10-14-20-21-15(23-14)11-4-2-1-3-5-11/h1-9H,10H2,(H2,18,19,22).
What are the key properties of 1-(4-chlorophenyl)-3-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]urea?
1-(4-chlorophenyl)-3-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]urea has a molecular weight of 344.83 g/mol, XLogP of 4.18, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]urea is sourced from PubChem (CID 110874844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).