N-[(6-fluoro-1,3-benzothiazol-2-yl)carbamothioyl]furan-2-carboxamide

C13H8FN3O2S2 — CID 953520

IUPACN-[(6-fluoro-1,3-benzothiazol-2-yl)carbamothioyl]furan-2-carboxamide
SMILESO=C(NC(=S)Nc1nc2ccc(F)cc2s1)c1ccco1
InChIInChI=1S/C13H8FN3O2S2/c14-7-3-4-8-10(6-7)21-13(15-8)17-12(20)16-11(18)9-2-1-5-19-9/h1-6H,(H2,15,16,17,18,20)
InChIKeyDSTMSXKDEMRUHP-UHFFFAOYSA-N
MW321.36 g/mol
LogP3.16
Rot. Bonds2

About N-[(6-fluoro-1,3-benzothiazol-2-yl)carbamothioyl]furan-2-carboxamide

N-[(6-fluoro-1,3-benzothiazol-2-yl)carbamothioyl]furan-2-carboxamide (PubChem CID 953520) has the molecular formula C13H8FN3O2S2 and a molecular weight of 321.36 g/mol. Its IUPAC name is N-[(6-fluoro-1,3-benzothiazol-2-yl)carbamothioyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[(6-fluoro-1,3-benzothiazol-2-yl)carbamothioyl]furan-2-carboxamide
PubChem CID953520
Molecular FormulaC13H8FN3O2S2
Molecular Weight321.36 g/mol
Exact Mass321.00
IUPAC NameN-[(6-fluoro-1,3-benzothiazol-2-yl)carbamothioyl]furan-2-carboxamide
SMILESO=C(NC(=S)Nc1nc2ccc(F)cc2s1)c1ccco1
InChIInChI=1S/C13H8FN3O2S2/c14-7-3-4-8-10(6-7)21-13(15-8)17-12(20)16-11(18)9-2-1-5-19-9/h1-6H,(H2,15,16,17,18,20)
InChIKeyDSTMSXKDEMRUHP-UHFFFAOYSA-N
XLogP3.16
TPSA67.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.36
LogP ≤ 53.16
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

N-[(6-methoxy-1,3-benzothiazol-2-yl)carbamothioyl]furan-2-carboxamide
CID 875146
(E)-N-[(6-fluoro-1,3-benzothiazol-2-yl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide
CID 953431
N-[(6-fluoro-1,3-benzothiazol-2-yl)carbamothioyl]naphthalene-1-carboxamide
CID 1421918
N-[(6-fluoro-1,3-benzothiazol-2-yl)carbamothioyl]-2,1,3-benzothiadiazole-5-carboxamide
CID 2033808
2,4-dichloro-N-[(6-fluoro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
CID 1391844
N-[6-[(2,4-dichlorobenzoyl)carbamothioylamino]-1,3-benzothiazol-2-yl]furan-2-carboxamide
CID 17127453
2-chloro-N-[(6-fluoro-1,3-benzothiazol-2-yl)carbamothioyl]-4-methylbenzamide
CID 1396408
4-fluoro-N-[(6-nitro-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
CID 19629220
2-(furan-2-carbonylcarbamothioylamino)-N,N,4-trimethyl-1,3-thiazole-5-carboxamide
CID 843725
N-[6-[(2-methoxybenzoyl)amino]-1,3-benzothiazol-2-yl]furan-2-carboxamide
CID 17127300
4-fluoro-N-[(6-morpholin-4-yl-1,3-benzothiazol-2-yl)carbamothioyl]benzamide
CID 3542044
ethyl 2-(furan-2-carbonylamino)-1,3-benzothiazole-6-carboxylate
CID 646260

Frequently Asked Questions

What is the IUPAC name of N-[(6-fluoro-1,3-benzothiazol-2-yl)carbamothioyl]furan-2-carboxamide?
The IUPAC name of N-[(6-fluoro-1,3-benzothiazol-2-yl)carbamothioyl]furan-2-carboxamide (CID 953520) is N-[(6-fluoro-1,3-benzothiazol-2-yl)carbamothioyl]furan-2-carboxamide.
What is the SMILES notation for N-[(6-fluoro-1,3-benzothiazol-2-yl)carbamothioyl]furan-2-carboxamide?
The canonical SMILES for N-[(6-fluoro-1,3-benzothiazol-2-yl)carbamothioyl]furan-2-carboxamide is O=C(NC(=S)Nc1nc2ccc(F)cc2s1)c1ccco1.
What is the InChIKey of N-[(6-fluoro-1,3-benzothiazol-2-yl)carbamothioyl]furan-2-carboxamide?
The InChIKey is DSTMSXKDEMRUHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8FN3O2S2/c14-7-3-4-8-10(6-7)21-13(15-8)17-12(20)16-11(18)9-2-1-5-19-9/h1-6H,(H2,15,16,17,18,20).
What are the key properties of N-[(6-fluoro-1,3-benzothiazol-2-yl)carbamothioyl]furan-2-carboxamide?
N-[(6-fluoro-1,3-benzothiazol-2-yl)carbamothioyl]furan-2-carboxamide has a molecular weight of 321.36 g/mol, XLogP of 3.16, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-fluoro-1,3-benzothiazol-2-yl)carbamothioyl]furan-2-carboxamide is sourced from PubChem (CID 953520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).