2-(4-bromo-2-carbamothioylanilino)-N-cyclopropylacetamide

C12H14BrN3OS — CID 114891372

IUPAC2-(4-bromo-2-carbamothioylanilino)-N-cyclopropylacetamide
SMILESNC(=S)c1cc(Br)ccc1NCC(=O)NC1CC1
InChIInChI=1S/C12H14BrN3OS/c13-7-1-4-10(9(5-7)12(14)18)15-6-11(17)16-8-2-3-8/h1,4-5,8,15H,2-3,6H2,(H2,14,18)(H,16,17)
InChIKeyOXVKDNREYKNSNJ-UHFFFAOYSA-N
MW328.24 g/mol
LogP1.77
Rot. Bonds5

About 2-(4-bromo-2-carbamothioylanilino)-N-cyclopropylacetamide

2-(4-bromo-2-carbamothioylanilino)-N-cyclopropylacetamide (PubChem CID 114891372) has the molecular formula C12H14BrN3OS and a molecular weight of 328.24 g/mol. Its IUPAC name is 2-(4-bromo-2-carbamothioylanilino)-N-cyclopropylacetamide.

Molecular Properties

Compound Name2-(4-bromo-2-carbamothioylanilino)-N-cyclopropylacetamide
PubChem CID114891372
Molecular FormulaC12H14BrN3OS
Molecular Weight328.24 g/mol
Exact Mass327.00
IUPAC Name2-(4-bromo-2-carbamothioylanilino)-N-cyclopropylacetamide
SMILESNC(=S)c1cc(Br)ccc1NCC(=O)NC1CC1
InChIInChI=1S/C12H14BrN3OS/c13-7-1-4-10(9(5-7)12(14)18)15-6-11(17)16-8-2-3-8/h1,4-5,8,15H,2-3,6H2,(H2,14,18)(H,16,17)
InChIKeyOXVKDNREYKNSNJ-UHFFFAOYSA-N
XLogP1.77
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.24
LogP ≤ 51.77
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

2-(2-bromo-4-carbamothioylanilino)-N-cyclopropylacetamide
CID 82804920
2-(3-bromo-4-carbamothioyl-2-fluoroanilino)-N-cyclopropylacetamide
CID 107534710
2-(4-bromo-2-carbamothioylphenoxy)-N-cyclopropylacetamide
CID 83144814
2-(4-bromo-2-cyanoanilino)-N-cyclopropylacetamide
CID 82707597
2-(4-bromo-2-chloroanilino)-N-cyclopentylacetamide
CID 43236944
2-(4-bromo-2-fluoroanilino)-N-cyclopentylacetamide
CID 28574766
2-(4-bromo-2-ethylanilino)-N-cycloheptylacetamide
CID 81288537
N-(4-bromo-2-carbamothioylphenyl)cyclooctanecarboxamide
CID 82695033
methyl 5-amino-2-[[2-(cyclopropylamino)-2-oxoethyl]amino]benzoate
CID 61305550
N-(4-bromo-2-carbamothioylphenyl)-5-methyloxolane-2-carboxamide
CID 82704113
5-bromo-2-(propylamino)benzenecarbothioamide
CID 114891112
5-bromo-2-[(2-methylcyclopropyl)amino]benzenecarbothioamide
CID 114891701

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-carbamothioylanilino)-N-cyclopropylacetamide?
The IUPAC name of 2-(4-bromo-2-carbamothioylanilino)-N-cyclopropylacetamide (CID 114891372) is 2-(4-bromo-2-carbamothioylanilino)-N-cyclopropylacetamide.
What is the SMILES notation for 2-(4-bromo-2-carbamothioylanilino)-N-cyclopropylacetamide?
The canonical SMILES for 2-(4-bromo-2-carbamothioylanilino)-N-cyclopropylacetamide is NC(=S)c1cc(Br)ccc1NCC(=O)NC1CC1.
What is the InChIKey of 2-(4-bromo-2-carbamothioylanilino)-N-cyclopropylacetamide?
The InChIKey is OXVKDNREYKNSNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3OS/c13-7-1-4-10(9(5-7)12(14)18)15-6-11(17)16-8-2-3-8/h1,4-5,8,15H,2-3,6H2,(H2,14,18)(H,16,17).
What are the key properties of 2-(4-bromo-2-carbamothioylanilino)-N-cyclopropylacetamide?
2-(4-bromo-2-carbamothioylanilino)-N-cyclopropylacetamide has a molecular weight of 328.24 g/mol, XLogP of 1.77, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-carbamothioylanilino)-N-cyclopropylacetamide is sourced from PubChem (CID 114891372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).