4-(1,3-benzothiazol-2-ylamino)-3-fluorobenzenecarbothioamide

C14H10FN3S2 — CID 43657843

IUPAC4-(1,3-benzothiazol-2-ylamino)-3-fluorobenzenecarbothioamide
SMILESNC(=S)c1ccc(Nc2nc3ccccc3s2)c(F)c1
InChIInChI=1S/C14H10FN3S2/c15-9-7-8(13(16)19)5-6-10(9)17-14-18-11-3-1-2-4-12(11)20-14/h1-7H,(H2,16,19)(H,17,18)
InChIKeyBBHMJXLJKMKSJN-UHFFFAOYSA-N
MW303.39 g/mol
LogP3.81
Rot. Bonds3

About 4-(1,3-benzothiazol-2-ylamino)-3-fluorobenzenecarbothioamide

4-(1,3-benzothiazol-2-ylamino)-3-fluorobenzenecarbothioamide (PubChem CID 43657843) has the molecular formula C14H10FN3S2 and a molecular weight of 303.39 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-ylamino)-3-fluorobenzenecarbothioamide.

Molecular Properties

Compound Name4-(1,3-benzothiazol-2-ylamino)-3-fluorobenzenecarbothioamide
PubChem CID43657843
Molecular FormulaC14H10FN3S2
Molecular Weight303.39 g/mol
Exact Mass303.03
IUPAC Name4-(1,3-benzothiazol-2-ylamino)-3-fluorobenzenecarbothioamide
SMILESNC(=S)c1ccc(Nc2nc3ccccc3s2)c(F)c1
InChIInChI=1S/C14H10FN3S2/c15-9-7-8(13(16)19)5-6-10(9)17-14-18-11-3-1-2-4-12(11)20-14/h1-7H,(H2,16,19)(H,17,18)
InChIKeyBBHMJXLJKMKSJN-UHFFFAOYSA-N
XLogP3.81
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.39
LogP ≤ 53.81
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-(1,3-benzothiazol-2-ylamino)-6-fluorobenzenecarbothioamide
CID 79513326
2-(1,3-benzothiazol-2-ylamino)-5-chlorobenzenecarbothioamide
CID 63519398
[4-[4-(1,3-benzothiazol-2-ylamino)-3-fluorophenyl]phenyl]-cyclobutylmethanone;carbonic acid
CID 87369494
[4-[4-(1,3-benzothiazol-2-ylamino)-3-fluorophenyl]phenyl]-cyclopropylmethanone;carbonic acid
CID 87369539
2-N-(4-chloro-2-fluorophenyl)-1,3-benzothiazole-2,6-diamine
CID 55185596
4-(2-chloroanilino)-3-fluorobenzenecarbothioamide
CID 43657796
4-(2,4-difluoroanilino)-3-fluorobenzenecarbothioamide
CID 43657806
4-(1,3-benzothiazol-2-ylamino)-2-fluorophenol;hydrochloride
CID 142733952
4-amino-3-(1,3-benzothiazol-2-ylamino)benzoic acid
CID 82784813
N-(2,4-difluorophenyl)-5-fluoro-1,3-benzothiazol-2-amine
CID 43306893
6-bromo-N-(4-chloro-2-fluorophenyl)-1,3-benzothiazol-2-amine
CID 79533991
3-(1,3-benzothiazol-2-ylamino)benzamide
CID 103602868

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-2-ylamino)-3-fluorobenzenecarbothioamide?
The IUPAC name of 4-(1,3-benzothiazol-2-ylamino)-3-fluorobenzenecarbothioamide (CID 43657843) is 4-(1,3-benzothiazol-2-ylamino)-3-fluorobenzenecarbothioamide.
What is the SMILES notation for 4-(1,3-benzothiazol-2-ylamino)-3-fluorobenzenecarbothioamide?
The canonical SMILES for 4-(1,3-benzothiazol-2-ylamino)-3-fluorobenzenecarbothioamide is NC(=S)c1ccc(Nc2nc3ccccc3s2)c(F)c1.
What is the InChIKey of 4-(1,3-benzothiazol-2-ylamino)-3-fluorobenzenecarbothioamide?
The InChIKey is BBHMJXLJKMKSJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10FN3S2/c15-9-7-8(13(16)19)5-6-10(9)17-14-18-11-3-1-2-4-12(11)20-14/h1-7H,(H2,16,19)(H,17,18).
What are the key properties of 4-(1,3-benzothiazol-2-ylamino)-3-fluorobenzenecarbothioamide?
4-(1,3-benzothiazol-2-ylamino)-3-fluorobenzenecarbothioamide has a molecular weight of 303.39 g/mol, XLogP of 3.81, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzothiazol-2-ylamino)-3-fluorobenzenecarbothioamide is sourced from PubChem (CID 43657843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).