1-[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]-3-(3-methoxyphenyl)urea

C16H13BrN4O2S — CID 1388900

IUPAC1-[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]-3-(3-methoxyphenyl)urea
SMILESCOc1cccc(NC(=O)Nc2nnc(-c3cccc(Br)c3)s2)c1
InChIInChI=1S/C16H13BrN4O2S/c1-23-13-7-3-6-12(9-13)18-15(22)19-16-21-20-14(24-16)10-4-2-5-11(17)8-10/h2-9H,1H3,(H2,18,19,21,22)
InChIKeyUPVFSIOMQVSHKP-UHFFFAOYSA-N
MW405.28 g/mol
LogP4.62
Rot. Bonds4

About 1-[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]-3-(3-methoxyphenyl)urea

1-[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]-3-(3-methoxyphenyl)urea (PubChem CID 1388900) has the molecular formula C16H13BrN4O2S and a molecular weight of 405.28 g/mol. Its IUPAC name is 1-[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]-3-(3-methoxyphenyl)urea.

Molecular Properties

Compound Name1-[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]-3-(3-methoxyphenyl)urea
PubChem CID1388900
Molecular FormulaC16H13BrN4O2S
Molecular Weight405.28 g/mol
Exact Mass403.99
IUPAC Name1-[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]-3-(3-methoxyphenyl)urea
SMILESCOc1cccc(NC(=O)Nc2nnc(-c3cccc(Br)c3)s2)c1
InChIInChI=1S/C16H13BrN4O2S/c1-23-13-7-3-6-12(9-13)18-15(22)19-16-21-20-14(24-16)10-4-2-5-11(17)8-10/h2-9H,1H3,(H2,18,19,21,22)
InChIKeyUPVFSIOMQVSHKP-UHFFFAOYSA-N
XLogP4.62
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.28
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]-3-(4-methoxyphenyl)urea
CID 1385010
N-[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]-3-[(3-methoxyphenyl)carbamoyl-propylamino]propanamide
CID 4538208
N'-(3-bromophenyl)-N-(3-methoxyphenyl)oxamide
CID 108519610
2-[(4-bromophenyl)carbamoylamino]-N-[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide
CID 42758095
(2R)-2-amino-N-[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 7414353
N-[(2R,3S)-1-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2,4-dimethoxybenzamide
CID 98306060
N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-2-[(3-methoxyphenyl)carbamoylamino]-3-phenylpropanamide
CID 42763267
(2S,3S)-N-[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]-2-[(3-chlorophenyl)carbamoylamino]-3-methylpentanamide
CID 98370111
1-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3-(3-methoxyphenyl)urea
CID 121082502
2-chloro-N-[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 792656
1-[(E)-2-(3-bromophenyl)ethenyl]-3-(3-methoxyphenyl)urea
CID 108906934
1-(3-methoxyphenyl)-3-(4-methoxyphenyl)urea
CID 872322

Frequently Asked Questions

What is the IUPAC name of 1-[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]-3-(3-methoxyphenyl)urea?
The IUPAC name of 1-[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]-3-(3-methoxyphenyl)urea (CID 1388900) is 1-[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]-3-(3-methoxyphenyl)urea.
What is the SMILES notation for 1-[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]-3-(3-methoxyphenyl)urea?
The canonical SMILES for 1-[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]-3-(3-methoxyphenyl)urea is COc1cccc(NC(=O)Nc2nnc(-c3cccc(Br)c3)s2)c1.
What is the InChIKey of 1-[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]-3-(3-methoxyphenyl)urea?
The InChIKey is UPVFSIOMQVSHKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrN4O2S/c1-23-13-7-3-6-12(9-13)18-15(22)19-16-21-20-14(24-16)10-4-2-5-11(17)8-10/h2-9H,1H3,(H2,18,19,21,22).
What are the key properties of 1-[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]-3-(3-methoxyphenyl)urea?
1-[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]-3-(3-methoxyphenyl)urea has a molecular weight of 405.28 g/mol, XLogP of 4.62, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]-3-(3-methoxyphenyl)urea is sourced from PubChem (CID 1388900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).