2-(3-bromo-4-carbamothioylanilino)-N-methylacetamide

C10H12BrN3OS — CID 107277358

IUPAC2-(3-bromo-4-carbamothioylanilino)-N-methylacetamide
SMILESCNC(=O)CNc1ccc(C(N)=S)c(Br)c1
InChIInChI=1S/C10H12BrN3OS/c1-13-9(15)5-14-6-2-3-7(10(12)16)8(11)4-6/h2-4,14H,5H2,1H3,(H2,12,16)(H,13,15)
InChIKeyLQIQJTIEWYOGBG-UHFFFAOYSA-N
MW302.20 g/mol
LogP1.24
Rot. Bonds4

About 2-(3-bromo-4-carbamothioylanilino)-N-methylacetamide

2-(3-bromo-4-carbamothioylanilino)-N-methylacetamide (PubChem CID 107277358) has the molecular formula C10H12BrN3OS and a molecular weight of 302.20 g/mol. Its IUPAC name is 2-(3-bromo-4-carbamothioylanilino)-N-methylacetamide.

Molecular Properties

Compound Name2-(3-bromo-4-carbamothioylanilino)-N-methylacetamide
PubChem CID107277358
Molecular FormulaC10H12BrN3OS
Molecular Weight302.20 g/mol
Exact Mass300.99
IUPAC Name2-(3-bromo-4-carbamothioylanilino)-N-methylacetamide
SMILESCNC(=O)CNc1ccc(C(N)=S)c(Br)c1
InChIInChI=1S/C10H12BrN3OS/c1-13-9(15)5-14-6-2-3-7(10(12)16)8(11)4-6/h2-4,14H,5H2,1H3,(H2,12,16)(H,13,15)
InChIKeyLQIQJTIEWYOGBG-UHFFFAOYSA-N
XLogP1.24
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.20
LogP ≤ 51.24
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-(3-bromo-4-carbamothioylanilino)-N-propylacetamide
CID 107277391
2-(3-bromo-4-carbamothioylanilino)-N-ethyl-N-methylacetamide
CID 114132816
N-(3-bromo-4-carbamothioylphenyl)-3,3-dimethylbutanamide
CID 112736120
3-(3-bromo-4-carbamothioylanilino)-N-(2-methylpropyl)propanamide
CID 107278080
2-bromo-4-(tert-butylamino)benzenecarbothioamide
CID 107277140
2-(4-amino-3-methylanilino)-N-methylacetamide
CID 43436351
2-bromo-4-(2-methylbutylamino)benzenecarbothioamide
CID 107277738
2-bromo-4-(4-methoxybutylamino)benzenecarbothioamide
CID 107277648
2-bromo-4-[(5-ethylthiophen-2-yl)methylamino]benzenecarbothioamide
CID 106010373
2-(3,4-dimethylanilino)-N-methylacetamide
CID 28580460
2-bromo-4-(2,3-dimethoxypropylamino)benzenecarbothioamide
CID 114100259
2-bromo-4-[2-(4-hydroxyphenyl)ethylamino]benzenecarbothioamide
CID 107277438

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-carbamothioylanilino)-N-methylacetamide?
The IUPAC name of 2-(3-bromo-4-carbamothioylanilino)-N-methylacetamide (CID 107277358) is 2-(3-bromo-4-carbamothioylanilino)-N-methylacetamide.
What is the SMILES notation for 2-(3-bromo-4-carbamothioylanilino)-N-methylacetamide?
The canonical SMILES for 2-(3-bromo-4-carbamothioylanilino)-N-methylacetamide is CNC(=O)CNc1ccc(C(N)=S)c(Br)c1.
What is the InChIKey of 2-(3-bromo-4-carbamothioylanilino)-N-methylacetamide?
The InChIKey is LQIQJTIEWYOGBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrN3OS/c1-13-9(15)5-14-6-2-3-7(10(12)16)8(11)4-6/h2-4,14H,5H2,1H3,(H2,12,16)(H,13,15).
What are the key properties of 2-(3-bromo-4-carbamothioylanilino)-N-methylacetamide?
2-(3-bromo-4-carbamothioylanilino)-N-methylacetamide has a molecular weight of 302.20 g/mol, XLogP of 1.24, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-carbamothioylanilino)-N-methylacetamide is sourced from PubChem (CID 107277358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).