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

C13H12FN3S2 — CID 115368096

IUPAC4-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-ylamino)-2-fluorobenzenecarbothioamide
SMILESNC(=S)c1ccc(Nc2nc3c(s2)CCC3)cc1F
InChIInChI=1S/C13H12FN3S2/c14-9-6-7(4-5-8(9)12(15)18)16-13-17-10-2-1-3-11(10)19-13/h4-6H,1-3H2,(H2,15,18)(H,16,17)
InChIKeyPKBXWDXYRPVCTC-UHFFFAOYSA-N
MW293.39 g/mol
LogP3.15
Rot. Bonds3

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

4-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-ylamino)-2-fluorobenzenecarbothioamide (PubChem CID 115368096) has the molecular formula C13H12FN3S2 and a molecular weight of 293.39 g/mol. Its IUPAC name is 4-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-ylamino)-2-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name4-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-ylamino)-2-fluorobenzenecarbothioamide
PubChem CID115368096
Molecular FormulaC13H12FN3S2
Molecular Weight293.39 g/mol
Exact Mass293.05
IUPAC Name4-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-ylamino)-2-fluorobenzenecarbothioamide
SMILESNC(=S)c1ccc(Nc2nc3c(s2)CCC3)cc1F
InChIInChI=1S/C13H12FN3S2/c14-9-6-7(4-5-8(9)12(15)18)16-13-17-10-2-1-3-11(10)19-13/h4-6H,1-3H2,(H2,15,18)(H,16,17)
InChIKeyPKBXWDXYRPVCTC-UHFFFAOYSA-N
XLogP3.15
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 53.15
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

4-chloro-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)benzenecarbothioamide
CID 63520477
N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-2,4-difluorobenzamide
CID 26723073
2-bromo-6-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-ylamino)benzenecarbothioamide
CID 114882155
4-(5-bromo-2,4-difluoroanilino)-2-fluorobenzenecarbothioamide
CID 102853938
2-methyl-6-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)pyridine-4-carbothioamide
CID 114767423
2-amino-3-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-ylamino)benzamide
CID 115545359
N-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine
CID 677721
4-(2-chloro-4,6-difluoroanilino)-2-fluorobenzenecarbothioamide
CID 83087566
3,5-difluoro-4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)benzoic acid
CID 63185449
2-bromo-4-(4-bromo-3-fluoroanilino)benzenecarbothioamide
CID 107277888
2-(4-fluoroanilino)-5,6,7,8-tetrahydroquinoline-3-carbothioamide
CID 63518697
2-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-ylamino)-5-fluorobenzonitrile
CID 55231719

Frequently Asked Questions

What is the IUPAC name of 4-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-ylamino)-2-fluorobenzenecarbothioamide?
The IUPAC name of 4-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-ylamino)-2-fluorobenzenecarbothioamide (CID 115368096) is 4-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-ylamino)-2-fluorobenzenecarbothioamide.
What is the SMILES notation for 4-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-ylamino)-2-fluorobenzenecarbothioamide?
The canonical SMILES for 4-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-ylamino)-2-fluorobenzenecarbothioamide is NC(=S)c1ccc(Nc2nc3c(s2)CCC3)cc1F.
What is the InChIKey of 4-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-ylamino)-2-fluorobenzenecarbothioamide?
The InChIKey is PKBXWDXYRPVCTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN3S2/c14-9-6-7(4-5-8(9)12(15)18)16-13-17-10-2-1-3-11(10)19-13/h4-6H,1-3H2,(H2,15,18)(H,16,17).
What are the key properties of 4-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-ylamino)-2-fluorobenzenecarbothioamide?
4-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-ylamino)-2-fluorobenzenecarbothioamide has a molecular weight of 293.39 g/mol, XLogP of 3.15, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-ylamino)-2-fluorobenzenecarbothioamide is sourced from PubChem (CID 115368096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).