1-phenylethyl N-[4-(4-bromophenyl)-1,2,5-thiadiazol-3-yl]carbamate

C17H14BrN3O2S — CID 78057685

IUPAC1-phenylethyl N-[4-(4-bromophenyl)-1,2,5-thiadiazol-3-yl]carbamate
SMILESCC(OC(=O)Nc1nsnc1-c1ccc(Br)cc1)c1ccccc1
InChIInChI=1S/C17H14BrN3O2S/c1-11(12-5-3-2-4-6-12)23-17(22)19-16-15(20-24-21-16)13-7-9-14(18)10-8-13/h2-11H,1H3,(H,19,21,22)
InChIKeyBVCZEKZNLZWZAP-UHFFFAOYSA-N
MW404.29 g/mol
LogP5.28
Rot. Bonds4

About 1-phenylethyl N-[4-(4-bromophenyl)-1,2,5-thiadiazol-3-yl]carbamate

1-phenylethyl N-[4-(4-bromophenyl)-1,2,5-thiadiazol-3-yl]carbamate (PubChem CID 78057685) has the molecular formula C17H14BrN3O2S and a molecular weight of 404.29 g/mol. Its IUPAC name is 1-phenylethyl N-[4-(4-bromophenyl)-1,2,5-thiadiazol-3-yl]carbamate.

Molecular Properties

Compound Name1-phenylethyl N-[4-(4-bromophenyl)-1,2,5-thiadiazol-3-yl]carbamate
PubChem CID78057685
Molecular FormulaC17H14BrN3O2S
Molecular Weight404.29 g/mol
Exact Mass403.00
IUPAC Name1-phenylethyl N-[4-(4-bromophenyl)-1,2,5-thiadiazol-3-yl]carbamate
SMILESCC(OC(=O)Nc1nsnc1-c1ccc(Br)cc1)c1ccccc1
InChIInChI=1S/C17H14BrN3O2S/c1-11(12-5-3-2-4-6-12)23-17(22)19-16-15(20-24-21-16)13-7-9-14(18)10-8-13/h2-11H,1H3,(H,19,21,22)
InChIKeyBVCZEKZNLZWZAP-UHFFFAOYSA-N
XLogP5.28
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.29
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-phenylethyl N-[5-(4-bromophenyl)-2H-triazol-4-yl]carbamate
CID 123921013
[(1R)-1-phenylethyl] N-[5-(4-bromophenyl)-3-methyltriazol-4-yl]carbamate
CID 71266457
[(1R)-1-phenylethyl] N-[2-(4-bromophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]carbamate
CID 71265555
[(1R)-1-phenylethyl] N-[3-(4-bromophenyl)imidazol-4-yl]carbamate
CID 71267077
1-phenylethyl N-(5-bromo-3-methylimidazol-4-yl)carbamate
CID 78057666
[(1R)-1-phenylethyl] N-[5-(4-chlorophenyl)-3-methyltriazol-4-yl]carbamate
CID 70819210
1-[4-[4-[5-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-thiazol-3-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 71266733
1-[4-[4-[5-(1-phenylethoxycarbonylamino)-1,2,4-triazin-6-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 71266846
1-phenylethyl N-(4-bromo-1-methylpyrazol-5-yl)carbamate
CID 70819175
1-[4-[4-[5-(1-phenylethoxycarbonylamino)thiadiazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 71266635
1-[4-[4-[5-[[(1R)-1-phenylethoxy]carbonylamino]thiadiazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 89449096
1-phenylethyl N-(2-chlorophenyl)carbamate
CID 174361176

Frequently Asked Questions

What is the IUPAC name of 1-phenylethyl N-[4-(4-bromophenyl)-1,2,5-thiadiazol-3-yl]carbamate?
The IUPAC name of 1-phenylethyl N-[4-(4-bromophenyl)-1,2,5-thiadiazol-3-yl]carbamate (CID 78057685) is 1-phenylethyl N-[4-(4-bromophenyl)-1,2,5-thiadiazol-3-yl]carbamate.
What is the SMILES notation for 1-phenylethyl N-[4-(4-bromophenyl)-1,2,5-thiadiazol-3-yl]carbamate?
The canonical SMILES for 1-phenylethyl N-[4-(4-bromophenyl)-1,2,5-thiadiazol-3-yl]carbamate is CC(OC(=O)Nc1nsnc1-c1ccc(Br)cc1)c1ccccc1.
What is the InChIKey of 1-phenylethyl N-[4-(4-bromophenyl)-1,2,5-thiadiazol-3-yl]carbamate?
The InChIKey is BVCZEKZNLZWZAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrN3O2S/c1-11(12-5-3-2-4-6-12)23-17(22)19-16-15(20-24-21-16)13-7-9-14(18)10-8-13/h2-11H,1H3,(H,19,21,22).
What are the key properties of 1-phenylethyl N-[4-(4-bromophenyl)-1,2,5-thiadiazol-3-yl]carbamate?
1-phenylethyl N-[4-(4-bromophenyl)-1,2,5-thiadiazol-3-yl]carbamate has a molecular weight of 404.29 g/mol, XLogP of 5.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylethyl N-[4-(4-bromophenyl)-1,2,5-thiadiazol-3-yl]carbamate is sourced from PubChem (CID 78057685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).