1-carbamothioyl-N-(6-chloro-1,3-benzothiazol-2-yl)cyclopropane-1-carboxamide

C12H10ClN3OS2 — CID 80592716

IUPAC1-carbamothioyl-N-(6-chloro-1,3-benzothiazol-2-yl)cyclopropane-1-carboxamide
SMILESNC(=S)C1(C(=O)Nc2nc3ccc(Cl)cc3s2)CC1
InChIInChI=1S/C12H10ClN3OS2/c13-6-1-2-7-8(5-6)19-11(15-7)16-10(17)12(3-4-12)9(14)18/h1-2,5H,3-4H2,(H2,14,18)(H,15,16,17)
InChIKeyLNZMFWJAFSDXJE-UHFFFAOYSA-N
MW311.82 g/mol
LogP2.95
Rot. Bonds3

About 1-carbamothioyl-N-(6-chloro-1,3-benzothiazol-2-yl)cyclopropane-1-carboxamide

1-carbamothioyl-N-(6-chloro-1,3-benzothiazol-2-yl)cyclopropane-1-carboxamide (PubChem CID 80592716) has the molecular formula C12H10ClN3OS2 and a molecular weight of 311.82 g/mol. Its IUPAC name is 1-carbamothioyl-N-(6-chloro-1,3-benzothiazol-2-yl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-carbamothioyl-N-(6-chloro-1,3-benzothiazol-2-yl)cyclopropane-1-carboxamide
PubChem CID80592716
Molecular FormulaC12H10ClN3OS2
Molecular Weight311.82 g/mol
Exact Mass311.00
IUPAC Name1-carbamothioyl-N-(6-chloro-1,3-benzothiazol-2-yl)cyclopropane-1-carboxamide
SMILESNC(=S)C1(C(=O)Nc2nc3ccc(Cl)cc3s2)CC1
InChIInChI=1S/C12H10ClN3OS2/c13-6-1-2-7-8(5-6)19-11(15-7)16-10(17)12(3-4-12)9(14)18/h1-2,5H,3-4H2,(H2,14,18)(H,15,16,17)
InChIKeyLNZMFWJAFSDXJE-UHFFFAOYSA-N
XLogP2.95
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.82
LogP ≤ 52.95
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

N-(2-amino-2-sulfanylideneethyl)-N'-(6-chloro-1,3-benzothiazol-2-yl)oxamide
CID 43316191
N-(6-chloro-1,3-benzothiazol-2-yl)cyclobutanecarboxamide
CID 836745
N-(6-chloro-1,3-benzothiazol-2-yl)-3-ethylpiperidine-3-carboxamide
CID 63132685
4-chloro-N-(6-chloro-1,3-benzothiazol-2-yl)benzamide
CID 739315
1-[[(6-chloro-1,3-benzothiazol-2-yl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid
CID 115451119
N-(6-chloro-1,3-benzothiazol-2-yl)-2,2,2-trifluoroacetamide
CID 4099366
1-N,2-N-bis(6-chloro-1,3-benzothiazol-2-yl)benzene-1,2-dicarboxamide
CID 4651435
3,5-diamino-N-(6-chloro-1,3-benzothiazol-2-yl)benzamide
CID 61091396
3-amino-N-(6-chloro-1,3-benzothiazol-2-yl)cyclohexane-1-carboxamide
CID 63041965
N-(6-chloro-1,3-benzothiazol-2-yl)-2-phosphonatoacetamide
CID 2075016
N-(6-chloro-1,3-benzothiazol-2-yl)oxolane-2-carboxamide
CID 5084878
(2R)-N-(6-chloro-1,3-benzothiazol-2-yl)oxolane-2-carboxamide
CID 7027208

Frequently Asked Questions

What is the IUPAC name of 1-carbamothioyl-N-(6-chloro-1,3-benzothiazol-2-yl)cyclopropane-1-carboxamide?
The IUPAC name of 1-carbamothioyl-N-(6-chloro-1,3-benzothiazol-2-yl)cyclopropane-1-carboxamide (CID 80592716) is 1-carbamothioyl-N-(6-chloro-1,3-benzothiazol-2-yl)cyclopropane-1-carboxamide.
What is the SMILES notation for 1-carbamothioyl-N-(6-chloro-1,3-benzothiazol-2-yl)cyclopropane-1-carboxamide?
The canonical SMILES for 1-carbamothioyl-N-(6-chloro-1,3-benzothiazol-2-yl)cyclopropane-1-carboxamide is NC(=S)C1(C(=O)Nc2nc3ccc(Cl)cc3s2)CC1.
What is the InChIKey of 1-carbamothioyl-N-(6-chloro-1,3-benzothiazol-2-yl)cyclopropane-1-carboxamide?
The InChIKey is LNZMFWJAFSDXJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN3OS2/c13-6-1-2-7-8(5-6)19-11(15-7)16-10(17)12(3-4-12)9(14)18/h1-2,5H,3-4H2,(H2,14,18)(H,15,16,17).
What are the key properties of 1-carbamothioyl-N-(6-chloro-1,3-benzothiazol-2-yl)cyclopropane-1-carboxamide?
1-carbamothioyl-N-(6-chloro-1,3-benzothiazol-2-yl)cyclopropane-1-carboxamide has a molecular weight of 311.82 g/mol, XLogP of 2.95, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-carbamothioyl-N-(6-chloro-1,3-benzothiazol-2-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 80592716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).