N-(2-bromophenyl)-2-(cyclopropylcarbamothioylamino)acetamide

C12H14BrN3OS — CID 8788464

IUPACN-(2-bromophenyl)-2-(cyclopropylcarbamothioylamino)acetamide
SMILESO=C(CNC(=S)NC1CC1)Nc1ccccc1Br
InChIInChI=1S/C12H14BrN3OS/c13-9-3-1-2-4-10(9)16-11(17)7-14-12(18)15-8-5-6-8/h1-4,8H,5-7H2,(H,16,17)(H2,14,15,18)
InChIKeyUTDNSOMLSQVXAS-UHFFFAOYSA-N
MW328.24 g/mol
LogP2.01
Rot. Bonds4

About N-(2-bromophenyl)-2-(cyclopropylcarbamothioylamino)acetamide

N-(2-bromophenyl)-2-(cyclopropylcarbamothioylamino)acetamide (PubChem CID 8788464) has the molecular formula C12H14BrN3OS and a molecular weight of 328.24 g/mol. Its IUPAC name is N-(2-bromophenyl)-2-(cyclopropylcarbamothioylamino)acetamide.

Molecular Properties

Compound NameN-(2-bromophenyl)-2-(cyclopropylcarbamothioylamino)acetamide
PubChem CID8788464
Molecular FormulaC12H14BrN3OS
Molecular Weight328.24 g/mol
Exact Mass327.00
IUPAC NameN-(2-bromophenyl)-2-(cyclopropylcarbamothioylamino)acetamide
SMILESO=C(CNC(=S)NC1CC1)Nc1ccccc1Br
InChIInChI=1S/C12H14BrN3OS/c13-9-3-1-2-4-10(9)16-11(17)7-14-12(18)15-8-5-6-8/h1-4,8H,5-7H2,(H,16,17)(H2,14,15,18)
InChIKeyUTDNSOMLSQVXAS-UHFFFAOYSA-N
XLogP2.01
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.24
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-(2-bromophenyl)-2-[[(1S,2R)-2-methylcyclohexyl]carbamothioylamino]acetamide
CID 8788475
N-(2-bromophenyl)-2-[[(2R)-oxolan-2-yl]methylcarbamothioylamino]acetamide
CID 8788462
N-(2-bromophenyl)-2-[[(2S)-oxolan-2-yl]methylcarbamothioylamino]acetamide
CID 8788459
2-(cyclopropylcarbamothioylamino)-N-(2,6-dimethylphenyl)acetamide
CID 8790894
N-(2-bromophenyl)-2-[[2-[cyclopropyl(2-hydroxyethyl)amino]acetyl]amino]acetamide
CID 60510077
1-[(2-bromophenyl)methyl]-3-cyclopropylthiourea
CID 115596913
N-[2-(2-bromoanilino)-2-oxoethyl]pentanamide
CID 18112658
3-amino-N-(2-bromophenyl)-3-sulfanylidenepropanamide
CID 28942474
2-(2-bromoanilino)-N-(cyclopropylcarbamoyl)acetamide
CID 42069187
N,N'-bis(2-bromophenyl)butanediamide
CID 1039657
N-(2-bromophenyl)-2-(1-cyclopropylethylamino)acetamide
CID 43401788
(2S,3S)-N-[2-(2-bromoanilino)-2-oxoethyl]-2-methyloxolane-3-carboxamide
CID 97332645

Frequently Asked Questions

What is the IUPAC name of N-(2-bromophenyl)-2-(cyclopropylcarbamothioylamino)acetamide?
The IUPAC name of N-(2-bromophenyl)-2-(cyclopropylcarbamothioylamino)acetamide (CID 8788464) is N-(2-bromophenyl)-2-(cyclopropylcarbamothioylamino)acetamide.
What is the SMILES notation for N-(2-bromophenyl)-2-(cyclopropylcarbamothioylamino)acetamide?
The canonical SMILES for N-(2-bromophenyl)-2-(cyclopropylcarbamothioylamino)acetamide is O=C(CNC(=S)NC1CC1)Nc1ccccc1Br.
What is the InChIKey of N-(2-bromophenyl)-2-(cyclopropylcarbamothioylamino)acetamide?
The InChIKey is UTDNSOMLSQVXAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3OS/c13-9-3-1-2-4-10(9)16-11(17)7-14-12(18)15-8-5-6-8/h1-4,8H,5-7H2,(H,16,17)(H2,14,15,18).
What are the key properties of N-(2-bromophenyl)-2-(cyclopropylcarbamothioylamino)acetamide?
N-(2-bromophenyl)-2-(cyclopropylcarbamothioylamino)acetamide has a molecular weight of 328.24 g/mol, XLogP of 2.01, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromophenyl)-2-(cyclopropylcarbamothioylamino)acetamide is sourced from PubChem (CID 8788464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).