5-bromo-2-[(4-tert-butyl-1,3-thiazol-2-yl)amino]benzenecarbothioamide

C14H16BrN3S2 — CID 114891504

IUPAC5-bromo-2-[(4-tert-butyl-1,3-thiazol-2-yl)amino]benzenecarbothioamide
SMILESCC(C)(C)c1csc(Nc2ccc(Br)cc2C(N)=S)n1
InChIInChI=1S/C14H16BrN3S2/c1-14(2,3)11-7-20-13(18-11)17-10-5-4-8(15)6-9(10)12(16)19/h4-7H,1-3H3,(H2,16,19)(H,17,18)
InChIKeyIQCDVFLIILXAOH-UHFFFAOYSA-N
MW370.34 g/mol
LogP4.58
Rot. Bonds3

About 5-bromo-2-[(4-tert-butyl-1,3-thiazol-2-yl)amino]benzenecarbothioamide

5-bromo-2-[(4-tert-butyl-1,3-thiazol-2-yl)amino]benzenecarbothioamide (PubChem CID 114891504) has the molecular formula C14H16BrN3S2 and a molecular weight of 370.34 g/mol. Its IUPAC name is 5-bromo-2-[(4-tert-butyl-1,3-thiazol-2-yl)amino]benzenecarbothioamide.

Molecular Properties

Compound Name5-bromo-2-[(4-tert-butyl-1,3-thiazol-2-yl)amino]benzenecarbothioamide
PubChem CID114891504
Molecular FormulaC14H16BrN3S2
Molecular Weight370.34 g/mol
Exact Mass369.00
IUPAC Name5-bromo-2-[(4-tert-butyl-1,3-thiazol-2-yl)amino]benzenecarbothioamide
SMILESCC(C)(C)c1csc(Nc2ccc(Br)cc2C(N)=S)n1
InChIInChI=1S/C14H16BrN3S2/c1-14(2,3)11-7-20-13(18-11)17-10-5-4-8(15)6-9(10)12(16)19/h4-7H,1-3H3,(H2,16,19)(H,17,18)
InChIKeyIQCDVFLIILXAOH-UHFFFAOYSA-N
XLogP4.58
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.34
LogP ≤ 54.58
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

5-bromo-2-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]benzenecarbothioamide
CID 114892111
5-bromo-2-(4-tert-butylanilino)benzenecarbothioamide
CID 114891166
6-[(4-tert-butyl-1,3-thiazol-2-yl)amino]pyridine-2-carbothioamide
CID 64589638
5-bromo-2-(2-bromo-4-methylanilino)benzenecarbothioamide
CID 114891146
2-[(4-cyclopropyl-1,3-thiazol-2-yl)amino]-5-methylbenzenecarbothioamide
CID 107928698
2-anilino-5-bromobenzenecarbothioamide
CID 114891111
5-bromo-2-(4-bromo-3,5-dimethylanilino)benzenecarbothioamide
CID 107574743
5-bromo-2-(propylamino)benzenecarbothioamide
CID 114891112
5-bromo-2-(5-bromo-2-fluoroanilino)benzenecarbothioamide
CID 114891364
N-(5-bromopyrimidin-2-yl)-4-tert-butyl-1,3-thiazol-2-amine
CID 63874771
5-bromo-2-(2-bromo-4-chloroanilino)benzenecarbothioamide
CID 114891968
5-bromo-2-[(4-methyl-1,2,4-triazol-3-yl)methylamino]benzenecarbothioamide
CID 114891679

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(4-tert-butyl-1,3-thiazol-2-yl)amino]benzenecarbothioamide?
The IUPAC name of 5-bromo-2-[(4-tert-butyl-1,3-thiazol-2-yl)amino]benzenecarbothioamide (CID 114891504) is 5-bromo-2-[(4-tert-butyl-1,3-thiazol-2-yl)amino]benzenecarbothioamide.
What is the SMILES notation for 5-bromo-2-[(4-tert-butyl-1,3-thiazol-2-yl)amino]benzenecarbothioamide?
The canonical SMILES for 5-bromo-2-[(4-tert-butyl-1,3-thiazol-2-yl)amino]benzenecarbothioamide is CC(C)(C)c1csc(Nc2ccc(Br)cc2C(N)=S)n1.
What is the InChIKey of 5-bromo-2-[(4-tert-butyl-1,3-thiazol-2-yl)amino]benzenecarbothioamide?
The InChIKey is IQCDVFLIILXAOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3S2/c1-14(2,3)11-7-20-13(18-11)17-10-5-4-8(15)6-9(10)12(16)19/h4-7H,1-3H3,(H2,16,19)(H,17,18).
What are the key properties of 5-bromo-2-[(4-tert-butyl-1,3-thiazol-2-yl)amino]benzenecarbothioamide?
5-bromo-2-[(4-tert-butyl-1,3-thiazol-2-yl)amino]benzenecarbothioamide has a molecular weight of 370.34 g/mol, XLogP of 4.58, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(4-tert-butyl-1,3-thiazol-2-yl)amino]benzenecarbothioamide is sourced from PubChem (CID 114891504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).