5-bromo-2-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]benzenecarbothioamide

C10H9BrN4S2 — CID 114892111

IUPAC5-bromo-2-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]benzenecarbothioamide
SMILESCc1nsc(Nc2ccc(Br)cc2C(N)=S)n1
InChIInChI=1S/C10H9BrN4S2/c1-5-13-10(17-15-5)14-8-3-2-6(11)4-7(8)9(12)16/h2-4H,1H3,(H2,12,16)(H,13,14,15)
InChIKeyVXZDJBAZARXCLO-UHFFFAOYSA-N
MW329.25 g/mol
LogP2.99
Rot. Bonds3

About 5-bromo-2-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]benzenecarbothioamide

5-bromo-2-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]benzenecarbothioamide (PubChem CID 114892111) has the molecular formula C10H9BrN4S2 and a molecular weight of 329.25 g/mol. Its IUPAC name is 5-bromo-2-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]benzenecarbothioamide.

Molecular Properties

Compound Name5-bromo-2-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]benzenecarbothioamide
PubChem CID114892111
Molecular FormulaC10H9BrN4S2
Molecular Weight329.25 g/mol
Exact Mass327.95
IUPAC Name5-bromo-2-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]benzenecarbothioamide
SMILESCc1nsc(Nc2ccc(Br)cc2C(N)=S)n1
InChIInChI=1S/C10H9BrN4S2/c1-5-13-10(17-15-5)14-8-3-2-6(11)4-7(8)9(12)16/h2-4H,1H3,(H2,12,16)(H,13,14,15)
InChIKeyVXZDJBAZARXCLO-UHFFFAOYSA-N
XLogP2.99
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.25
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-3-fluoro-4-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]benzenecarbothioamide
CID 107535424
5-bromo-2-[(4-tert-butyl-1,3-thiazol-2-yl)amino]benzenecarbothioamide
CID 114891504
5-bromo-2-(2-bromo-4-methylanilino)benzenecarbothioamide
CID 114891146
5-bromo-2-(4-bromo-3,5-dimethylanilino)benzenecarbothioamide
CID 107574743
2-anilino-5-bromobenzenecarbothioamide
CID 114891111
5-bromo-2-(2,5-difluoro-4-methylanilino)benzenecarbothioamide
CID 103586202
5-bromo-2-(5-bromo-2-fluoroanilino)benzenecarbothioamide
CID 114891364
5-bromo-2-(4-tert-butylanilino)benzenecarbothioamide
CID 114891166
5-bromo-2-(3-fluoro-2-methylanilino)benzenecarbothioamide
CID 114891611
5-bromo-2-(4-ethoxyanilino)benzenecarbothioamide
CID 114891148
5-bromo-2-(2-bromo-4-chloroanilino)benzenecarbothioamide
CID 114891968
2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-5-methylbenzenecarbothioamide
CID 107928676

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]benzenecarbothioamide?
The IUPAC name of 5-bromo-2-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]benzenecarbothioamide (CID 114892111) is 5-bromo-2-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]benzenecarbothioamide.
What is the SMILES notation for 5-bromo-2-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]benzenecarbothioamide?
The canonical SMILES for 5-bromo-2-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]benzenecarbothioamide is Cc1nsc(Nc2ccc(Br)cc2C(N)=S)n1.
What is the InChIKey of 5-bromo-2-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]benzenecarbothioamide?
The InChIKey is VXZDJBAZARXCLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrN4S2/c1-5-13-10(17-15-5)14-8-3-2-6(11)4-7(8)9(12)16/h2-4H,1H3,(H2,12,16)(H,13,14,15).
What are the key properties of 5-bromo-2-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]benzenecarbothioamide?
5-bromo-2-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]benzenecarbothioamide has a molecular weight of 329.25 g/mol, XLogP of 2.99, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]benzenecarbothioamide is sourced from PubChem (CID 114892111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).