2-bromo-6-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-ylamino)benzenecarbothioamide

C13H12BrN3S2 — CID 114882155

IUPAC2-bromo-6-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-ylamino)benzenecarbothioamide
SMILESNC(=S)c1c(Br)cccc1Nc1nc2c(s1)CCC2
InChIInChI=1S/C13H12BrN3S2/c14-7-3-1-5-9(11(7)12(15)18)17-13-16-8-4-2-6-10(8)19-13/h1,3,5H,2,4,6H2,(H2,15,18)(H,16,17)
InChIKeyNMVFYAAGDHMYOJ-UHFFFAOYSA-N
MW354.30 g/mol
LogP3.77
Rot. Bonds3

About 2-bromo-6-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-ylamino)benzenecarbothioamide

2-bromo-6-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-ylamino)benzenecarbothioamide (PubChem CID 114882155) has the molecular formula C13H12BrN3S2 and a molecular weight of 354.30 g/mol. Its IUPAC name is 2-bromo-6-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-ylamino)benzenecarbothioamide.

Molecular Properties

Compound Name2-bromo-6-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-ylamino)benzenecarbothioamide
PubChem CID114882155
Molecular FormulaC13H12BrN3S2
Molecular Weight354.30 g/mol
Exact Mass352.97
IUPAC Name2-bromo-6-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-ylamino)benzenecarbothioamide
SMILESNC(=S)c1c(Br)cccc1Nc1nc2c(s1)CCC2
InChIInChI=1S/C13H12BrN3S2/c14-7-3-1-5-9(11(7)12(15)18)17-13-16-8-4-2-6-10(8)19-13/h1,3,5H,2,4,6H2,(H2,15,18)(H,16,17)
InChIKeyNMVFYAAGDHMYOJ-UHFFFAOYSA-N
XLogP3.77
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.30
LogP ≤ 53.77
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

2-amino-3-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-ylamino)benzamide
CID 115545359
4-chloro-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)benzenecarbothioamide
CID 63520477
4-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-ylamino)-2-fluorobenzenecarbothioamide
CID 115368096
methyl 2-amino-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)benzoate
CID 115545374
2-methyl-6-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)pyridine-4-carbothioamide
CID 114767423
1-(6-phenylpyridazin-3-yl)-3-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)phenyl]thiourea
CID 6417950
2-bromo-6-(quinolin-3-ylamino)benzenecarbothioamide
CID 114882344
2-(3-bromo-2-fluorophenyl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
CID 146022567
2-(2-bromophenyl)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole
CID 79831749
2-(1,3-benzothiazol-6-ylamino)-6-bromobenzenecarbothioamide
CID 107806301
N-(3-bromo-4-methyl-2-pyridinyl)-5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-amine
CID 106876827
3-bromo-2-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyridine-2,5-diamine
CID 114050508

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-ylamino)benzenecarbothioamide?
The IUPAC name of 2-bromo-6-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-ylamino)benzenecarbothioamide (CID 114882155) is 2-bromo-6-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-ylamino)benzenecarbothioamide.
What is the SMILES notation for 2-bromo-6-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-ylamino)benzenecarbothioamide?
The canonical SMILES for 2-bromo-6-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-ylamino)benzenecarbothioamide is NC(=S)c1c(Br)cccc1Nc1nc2c(s1)CCC2.
What is the InChIKey of 2-bromo-6-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-ylamino)benzenecarbothioamide?
The InChIKey is NMVFYAAGDHMYOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN3S2/c14-7-3-1-5-9(11(7)12(15)18)17-13-16-8-4-2-6-10(8)19-13/h1,3,5H,2,4,6H2,(H2,15,18)(H,16,17).
What are the key properties of 2-bromo-6-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-ylamino)benzenecarbothioamide?
2-bromo-6-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-ylamino)benzenecarbothioamide has a molecular weight of 354.30 g/mol, XLogP of 3.77, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-ylamino)benzenecarbothioamide is sourced from PubChem (CID 114882155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).