3-(2-bromo-4-carbamothioylanilino)propanamide

C10H12BrN3OS — CID 82804027

IUPAC3-(2-bromo-4-carbamothioylanilino)propanamide
SMILESNC(=O)CCNc1ccc(C(N)=S)cc1Br
InChIInChI=1S/C10H12BrN3OS/c11-7-5-6(10(13)16)1-2-8(7)14-4-3-9(12)15/h1-2,5,14H,3-4H2,(H2,12,15)(H2,13,16)
InChIKeyARJVKMOZKFMAGM-UHFFFAOYSA-N
MW302.20 g/mol
LogP1.37
Rot. Bonds5

About 3-(2-bromo-4-carbamothioylanilino)propanamide

3-(2-bromo-4-carbamothioylanilino)propanamide (PubChem CID 82804027) has the molecular formula C10H12BrN3OS and a molecular weight of 302.20 g/mol. Its IUPAC name is 3-(2-bromo-4-carbamothioylanilino)propanamide.

Molecular Properties

Compound Name3-(2-bromo-4-carbamothioylanilino)propanamide
PubChem CID82804027
Molecular FormulaC10H12BrN3OS
Molecular Weight302.20 g/mol
Exact Mass300.99
IUPAC Name3-(2-bromo-4-carbamothioylanilino)propanamide
SMILESNC(=O)CCNc1ccc(C(N)=S)cc1Br
InChIInChI=1S/C10H12BrN3OS/c11-7-5-6(10(13)16)1-2-8(7)14-4-3-9(12)15/h1-2,5,14H,3-4H2,(H2,12,15)(H2,13,16)
InChIKeyARJVKMOZKFMAGM-UHFFFAOYSA-N
XLogP1.37
TPSA81.14 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.20
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(2-bromo-4-carbamothioylanilino)acetate
CID 82805016
3-bromo-4-(2,2-dimethylpropylamino)benzenecarbothioamide
CID 82805271
3-bromo-4-(3-methylsulfanylbutylamino)benzenecarbothioamide
CID 113494011
2-(2-bromo-4-carbamothioylanilino)-N-cyclopropylacetamide
CID 82804920
N-(2-bromo-4-carbamothioylphenyl)propanamide
CID 107789663
3-(4-bromo-2-chloroanilino)propanamide
CID 43347354
3-bromo-4-(methylamino)benzenecarbothioamide
CID 82804993
3-bromo-4-(2-morpholin-4-ylethylamino)benzenecarbothioamide
CID 82803789
3-bromo-4-(cyclopentylmethylamino)benzenecarbothioamide
CID 82805006
3-bromo-4-[(4-methylthiophen-3-yl)methylamino]benzenecarbothioamide
CID 82804567
N-(2-bromo-4-carbamothioylphenyl)-3-phenylpropanamide
CID 107789510
6-(2-bromo-4-carbamoylanilino)hexanoic acid
CID 82796914

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-4-carbamothioylanilino)propanamide?
The IUPAC name of 3-(2-bromo-4-carbamothioylanilino)propanamide (CID 82804027) is 3-(2-bromo-4-carbamothioylanilino)propanamide.
What is the SMILES notation for 3-(2-bromo-4-carbamothioylanilino)propanamide?
The canonical SMILES for 3-(2-bromo-4-carbamothioylanilino)propanamide is NC(=O)CCNc1ccc(C(N)=S)cc1Br.
What is the InChIKey of 3-(2-bromo-4-carbamothioylanilino)propanamide?
The InChIKey is ARJVKMOZKFMAGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrN3OS/c11-7-5-6(10(13)16)1-2-8(7)14-4-3-9(12)15/h1-2,5,14H,3-4H2,(H2,12,15)(H2,13,16).
What are the key properties of 3-(2-bromo-4-carbamothioylanilino)propanamide?
3-(2-bromo-4-carbamothioylanilino)propanamide has a molecular weight of 302.20 g/mol, XLogP of 1.37, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-4-carbamothioylanilino)propanamide is sourced from PubChem (CID 82804027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).