methyl 2-(carbamothioylamino)-1,3-benzothiazole-4-carboxylate

C10H9N3O2S2 — CID 30032355

IUPACmethyl 2-(carbamothioylamino)-1,3-benzothiazole-4-carboxylate
SMILESCOC(=O)c1cccc2sc(NC(N)=S)nc12
InChIInChI=1S/C10H9N3O2S2/c1-15-8(14)5-3-2-4-6-7(5)12-10(17-6)13-9(11)16/h2-4H,1H3,(H3,11,12,13,16)
InChIKeyNLNCTRZGOVCFLF-UHFFFAOYSA-N
MW267.33 g/mol
LogP1.74
Rot. Bonds2

About methyl 2-(carbamothioylamino)-1,3-benzothiazole-4-carboxylate

methyl 2-(carbamothioylamino)-1,3-benzothiazole-4-carboxylate (PubChem CID 30032355) has the molecular formula C10H9N3O2S2 and a molecular weight of 267.33 g/mol. Its IUPAC name is methyl 2-(carbamothioylamino)-1,3-benzothiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-(carbamothioylamino)-1,3-benzothiazole-4-carboxylate
PubChem CID30032355
Molecular FormulaC10H9N3O2S2
Molecular Weight267.33 g/mol
Exact Mass267.01
IUPAC Namemethyl 2-(carbamothioylamino)-1,3-benzothiazole-4-carboxylate
SMILESCOC(=O)c1cccc2sc(NC(N)=S)nc12
InChIInChI=1S/C10H9N3O2S2/c1-15-8(14)5-3-2-4-6-7(5)12-10(17-6)13-9(11)16/h2-4H,1H3,(H3,11,12,13,16)
InChIKeyNLNCTRZGOVCFLF-UHFFFAOYSA-N
XLogP1.74
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 51.74
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

(4-ethyl-1,3-benzothiazol-2-yl)thiourea
CID 30032212
methyl 2-[(4-methyl-1,3-benzothiazol-2-yl)carbamoyl]benzoate
CID 43952216
methyl 2-[(4-methoxy-1,3-benzothiazol-2-yl)carbamoyl]benzoate
CID 43952140
2-[(3,4-dimethoxybenzoyl)amino]-1,3-benzothiazole-4-carboxamide
CID 173125975
(4-methoxy-1,3-benzothiazol-2-yl)urea
CID 22283036
(4-butan-2-yl-1,3-benzothiazol-2-yl)thiourea
CID 43866579
4-N-(4-methoxy-1,3-benzothiazol-2-yl)benzene-1,4-dicarboxamide
CID 78797293
N-[(4-chloro-1,3-benzothiazol-2-yl)carbamothioyl]-2-methoxy-3-methylbenzamide
CID 4213163
N-(4-ethoxy-1,3-benzothiazol-2-yl)-2-methoxybenzamide
CID 19214365
N-(4-methoxy-1,3-benzothiazol-2-yl)cyclopentanecarboxamide
CID 43952131
ethyl 2-amino-1,3-benzothiazole-4-carboxylate
CID 19894837
2-hydroxy-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide
CID 18126545

Frequently Asked Questions

What is the IUPAC name of methyl 2-(carbamothioylamino)-1,3-benzothiazole-4-carboxylate?
The IUPAC name of methyl 2-(carbamothioylamino)-1,3-benzothiazole-4-carboxylate (CID 30032355) is methyl 2-(carbamothioylamino)-1,3-benzothiazole-4-carboxylate.
What is the SMILES notation for methyl 2-(carbamothioylamino)-1,3-benzothiazole-4-carboxylate?
The canonical SMILES for methyl 2-(carbamothioylamino)-1,3-benzothiazole-4-carboxylate is COC(=O)c1cccc2sc(NC(N)=S)nc12.
What is the InChIKey of methyl 2-(carbamothioylamino)-1,3-benzothiazole-4-carboxylate?
The InChIKey is NLNCTRZGOVCFLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O2S2/c1-15-8(14)5-3-2-4-6-7(5)12-10(17-6)13-9(11)16/h2-4H,1H3,(H3,11,12,13,16).
What are the key properties of methyl 2-(carbamothioylamino)-1,3-benzothiazole-4-carboxylate?
methyl 2-(carbamothioylamino)-1,3-benzothiazole-4-carboxylate has a molecular weight of 267.33 g/mol, XLogP of 1.74, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(carbamothioylamino)-1,3-benzothiazole-4-carboxylate is sourced from PubChem (CID 30032355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).