3-bromo-4-[(1,1-dioxothiolan-3-yl)methylamino]benzenecarbothioamide

C12H15BrN2O2S2 — CID 82804845

IUPAC3-bromo-4-[(1,1-dioxothiolan-3-yl)methylamino]benzenecarbothioamide
SMILESNC(=S)c1ccc(NCC2CCS(=O)(=O)C2)c(Br)c1
InChIInChI=1S/C12H15BrN2O2S2/c13-10-5-9(12(14)18)1-2-11(10)15-6-8-3-4-19(16,17)7-8/h1-2,5,8,15H,3-4,6-7H2,(H2,14,18)
InChIKeyHAYWUIWXWSRFOO-UHFFFAOYSA-N
MW363.30 g/mol
LogP1.93
Rot. Bonds4

About 3-bromo-4-[(1,1-dioxothiolan-3-yl)methylamino]benzenecarbothioamide

3-bromo-4-[(1,1-dioxothiolan-3-yl)methylamino]benzenecarbothioamide (PubChem CID 82804845) has the molecular formula C12H15BrN2O2S2 and a molecular weight of 363.30 g/mol. Its IUPAC name is 3-bromo-4-[(1,1-dioxothiolan-3-yl)methylamino]benzenecarbothioamide.

Molecular Properties

Compound Name3-bromo-4-[(1,1-dioxothiolan-3-yl)methylamino]benzenecarbothioamide
PubChem CID82804845
Molecular FormulaC12H15BrN2O2S2
Molecular Weight363.30 g/mol
Exact Mass361.98
IUPAC Name3-bromo-4-[(1,1-dioxothiolan-3-yl)methylamino]benzenecarbothioamide
SMILESNC(=S)c1ccc(NCC2CCS(=O)(=O)C2)c(Br)c1
InChIInChI=1S/C12H15BrN2O2S2/c13-10-5-9(12(14)18)1-2-11(10)15-6-8-3-4-19(16,17)7-8/h1-2,5,8,15H,3-4,6-7H2,(H2,14,18)
InChIKeyHAYWUIWXWSRFOO-UHFFFAOYSA-N
XLogP1.93
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.30
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-4-(cyclopentylmethylamino)benzenecarbothioamide
CID 82805006
3-bromo-4-[(4-methylcyclohexyl)methylamino]benzenecarbothioamide
CID 82804459
4-[(1,1-dioxothiolan-3-yl)methylamino]-2,3-difluorobenzenecarbothioamide
CID 107934889
4-chloro-2-[(1,1-dioxothiolan-3-yl)methylamino]benzenecarbothioamide
CID 63094532
4-bromo-1-N-[(1,1-dioxothiolan-3-yl)methyl]benzene-1,2-diamine
CID 62133428
2-(4-carbamothioylphenyl)-N-[(1,1-dioxothiolan-3-yl)methyl]acetamide
CID 63612862
2-(2-bromo-4-carbamothioylanilino)-N-cyclopropylacetamide
CID 82804920
2-amino-5-[(1,1-dioxothiolan-3-yl)methylamino]benzamide
CID 62132713
3-(2-bromo-4-carbamothioylanilino)propanamide
CID 82804027
4-[(1,1-dioxothiolan-3-yl)amino]-3-methylbenzenecarbothioamide
CID 54934335
3-bromo-4-(2,2-dimethylpropylamino)benzenecarbothioamide
CID 82805271
4-chloro-2-N-[(1,1-dioxothiolan-3-yl)methyl]benzene-1,2-diamine
CID 115468877

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(1,1-dioxothiolan-3-yl)methylamino]benzenecarbothioamide?
The IUPAC name of 3-bromo-4-[(1,1-dioxothiolan-3-yl)methylamino]benzenecarbothioamide (CID 82804845) is 3-bromo-4-[(1,1-dioxothiolan-3-yl)methylamino]benzenecarbothioamide.
What is the SMILES notation for 3-bromo-4-[(1,1-dioxothiolan-3-yl)methylamino]benzenecarbothioamide?
The canonical SMILES for 3-bromo-4-[(1,1-dioxothiolan-3-yl)methylamino]benzenecarbothioamide is NC(=S)c1ccc(NCC2CCS(=O)(=O)C2)c(Br)c1.
What is the InChIKey of 3-bromo-4-[(1,1-dioxothiolan-3-yl)methylamino]benzenecarbothioamide?
The InChIKey is HAYWUIWXWSRFOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O2S2/c13-10-5-9(12(14)18)1-2-11(10)15-6-8-3-4-19(16,17)7-8/h1-2,5,8,15H,3-4,6-7H2,(H2,14,18).
What are the key properties of 3-bromo-4-[(1,1-dioxothiolan-3-yl)methylamino]benzenecarbothioamide?
3-bromo-4-[(1,1-dioxothiolan-3-yl)methylamino]benzenecarbothioamide has a molecular weight of 363.30 g/mol, XLogP of 1.93, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(1,1-dioxothiolan-3-yl)methylamino]benzenecarbothioamide is sourced from PubChem (CID 82804845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).