N-(4-methyl-1,3-benzothiazol-2-yl)pyrrole-1-carbothioamide

C13H11N3S2 — CID 101405851

IUPACN-(4-methyl-1,3-benzothiazol-2-yl)pyrrole-1-carbothioamide
SMILESCc1cccc2sc(NC(=S)n3cccc3)nc12
InChIInChI=1S/C13H11N3S2/c1-9-5-4-6-10-11(9)14-12(18-10)15-13(17)16-7-2-3-8-16/h2-8H,1H3,(H,14,15,17)
InChIKeyZMFQAHPPRNJERB-UHFFFAOYSA-N
MW273.39 g/mol
LogP3.65
Rot. Bonds1

About N-(4-methyl-1,3-benzothiazol-2-yl)pyrrole-1-carbothioamide

N-(4-methyl-1,3-benzothiazol-2-yl)pyrrole-1-carbothioamide (PubChem CID 101405851) has the molecular formula C13H11N3S2 and a molecular weight of 273.39 g/mol. Its IUPAC name is N-(4-methyl-1,3-benzothiazol-2-yl)pyrrole-1-carbothioamide.

Molecular Properties

Compound NameN-(4-methyl-1,3-benzothiazol-2-yl)pyrrole-1-carbothioamide
PubChem CID101405851
Molecular FormulaC13H11N3S2
Molecular Weight273.39 g/mol
Exact Mass273.04
IUPAC NameN-(4-methyl-1,3-benzothiazol-2-yl)pyrrole-1-carbothioamide
SMILESCc1cccc2sc(NC(=S)n3cccc3)nc12
InChIInChI=1S/C13H11N3S2/c1-9-5-4-6-10-11(9)14-12(18-10)15-13(17)16-7-2-3-8-16/h2-8H,1H3,(H,14,15,17)
InChIKeyZMFQAHPPRNJERB-UHFFFAOYSA-N
XLogP3.65
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.39
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-methyl-1-(4-methyl-1,3-benzothiazol-2-yl)guanidine
CID 45077657
2,2,2-trifluoro-N-(4-methyl-1,3-benzothiazol-2-yl)acetamide
CID 34555190
2-methyl-N-(4-methyl-1,3-benzothiazol-2-yl)imidazo[1,2-a]pyridine-3-carboxamide
CID 43952367
N-(4-methyl-1,3-benzothiazol-2-yl)-2-(2-oxo-1-pyridinyl)acetamide
CID 24644824
(E)-N-(4-methyl-1,3-benzothiazol-2-yl)but-2-enamide
CID 110459733
2-benzylsulfanyl-N-(4-methyl-1,3-benzothiazol-2-yl)acetamide
CID 2218666
1,2-bis(4-methyl-1,3-benzothiazol-2-yl)guanidine
CID 71385419
3-chloro-N-(4-methyl-1,3-benzothiazol-2-yl)propanamide
CID 12646557
2-hydroxy-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide
CID 18126545
(2S)-2-amino-3-methyl-N-(4-methyl-1,3-benzothiazol-2-yl)butanamide;hydrochloride
CID 119266077
4-acetamido-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide
CID 974126
2-(2,6-dichlorophenyl)-N-(4-methyl-1,3-benzothiazol-2-yl)acetamide
CID 4042100

Frequently Asked Questions

What is the IUPAC name of N-(4-methyl-1,3-benzothiazol-2-yl)pyrrole-1-carbothioamide?
The IUPAC name of N-(4-methyl-1,3-benzothiazol-2-yl)pyrrole-1-carbothioamide (CID 101405851) is N-(4-methyl-1,3-benzothiazol-2-yl)pyrrole-1-carbothioamide.
What is the SMILES notation for N-(4-methyl-1,3-benzothiazol-2-yl)pyrrole-1-carbothioamide?
The canonical SMILES for N-(4-methyl-1,3-benzothiazol-2-yl)pyrrole-1-carbothioamide is Cc1cccc2sc(NC(=S)n3cccc3)nc12.
What is the InChIKey of N-(4-methyl-1,3-benzothiazol-2-yl)pyrrole-1-carbothioamide?
The InChIKey is ZMFQAHPPRNJERB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3S2/c1-9-5-4-6-10-11(9)14-12(18-10)15-13(17)16-7-2-3-8-16/h2-8H,1H3,(H,14,15,17).
What are the key properties of N-(4-methyl-1,3-benzothiazol-2-yl)pyrrole-1-carbothioamide?
N-(4-methyl-1,3-benzothiazol-2-yl)pyrrole-1-carbothioamide has a molecular weight of 273.39 g/mol, XLogP of 3.65, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methyl-1,3-benzothiazol-2-yl)pyrrole-1-carbothioamide is sourced from PubChem (CID 101405851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).