1-(4-bromo-3-cyanophenyl)-3-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)urea

C15H9BrN6OS — CID 71607477

IUPAC1-(4-bromo-3-cyanophenyl)-3-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)urea
SMILESN#Cc1cc(NC(=O)Nc2nnc(-c3ccncc3)s2)ccc1Br
InChIInChI=1S/C15H9BrN6OS/c16-12-2-1-11(7-10(12)8-17)19-14(23)20-15-22-21-13(24-15)9-3-5-18-6-4-9/h1-7H,(H2,19,20,22,23)
InChIKeyKGCHNQOSIQKNPR-UHFFFAOYSA-N
MW401.25 g/mol
LogP3.88
Rot. Bonds3

About 1-(4-bromo-3-cyanophenyl)-3-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)urea

1-(4-bromo-3-cyanophenyl)-3-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)urea (PubChem CID 71607477) has the molecular formula C15H9BrN6OS and a molecular weight of 401.25 g/mol. Its IUPAC name is 1-(4-bromo-3-cyanophenyl)-3-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)urea.

Molecular Properties

Compound Name1-(4-bromo-3-cyanophenyl)-3-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)urea
PubChem CID71607477
Molecular FormulaC15H9BrN6OS
Molecular Weight401.25 g/mol
Exact Mass399.97
IUPAC Name1-(4-bromo-3-cyanophenyl)-3-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)urea
SMILESN#Cc1cc(NC(=O)Nc2nnc(-c3ccncc3)s2)ccc1Br
InChIInChI=1S/C15H9BrN6OS/c16-12-2-1-11(7-10(12)8-17)19-14(23)20-15-22-21-13(24-15)9-3-5-18-6-4-9/h1-7H,(H2,19,20,22,23)
InChIKeyKGCHNQOSIQKNPR-UHFFFAOYSA-N
XLogP3.88
TPSA103.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.25
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)-3-[4-(trifluoromethyl)phenyl]urea
CID 166962966
1-(4-bromo-3-cyanophenyl)-3-(6-chloro-1,3-benzothiazol-2-yl)urea
CID 146255729
1-(3-propylphenyl)-3-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)urea
CID 166962975
1-(3,4-dimethylphenyl)-3-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]urea
CID 931488
N-(4-bromo-3-cyanophenyl)pyridine-2-carboxamide
CID 122187792
2-chloro-2-fluoro-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)acetamide
CID 167882589
2-chloro-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)acetamide
CID 141226411
2,2-dimethyl-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)propanamide
CID 695206
N-(3,4-dibromophenyl)pyridine-4-carboxamide
CID 4139948
1-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-3-(4-methylphenyl)urea
CID 881128
1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)urea
CID 166962983
1-[5-(3,5-dichloro-2-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]-3-[4-(pyridine-4-carbonyl)phenyl]urea
CID 135540547

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-cyanophenyl)-3-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)urea?
The IUPAC name of 1-(4-bromo-3-cyanophenyl)-3-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)urea (CID 71607477) is 1-(4-bromo-3-cyanophenyl)-3-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)urea.
What is the SMILES notation for 1-(4-bromo-3-cyanophenyl)-3-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)urea?
The canonical SMILES for 1-(4-bromo-3-cyanophenyl)-3-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)urea is N#Cc1cc(NC(=O)Nc2nnc(-c3ccncc3)s2)ccc1Br.
What is the InChIKey of 1-(4-bromo-3-cyanophenyl)-3-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)urea?
The InChIKey is KGCHNQOSIQKNPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9BrN6OS/c16-12-2-1-11(7-10(12)8-17)19-14(23)20-15-22-21-13(24-15)9-3-5-18-6-4-9/h1-7H,(H2,19,20,22,23).
What are the key properties of 1-(4-bromo-3-cyanophenyl)-3-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)urea?
1-(4-bromo-3-cyanophenyl)-3-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)urea has a molecular weight of 401.25 g/mol, XLogP of 3.88, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-cyanophenyl)-3-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)urea is sourced from PubChem (CID 71607477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).