N-(2-methoxyphenyl)-1,3-benzothiazole-2-carbothioamide

C15H12N2OS2 — CID 797577

IUPACN-(2-methoxyphenyl)-1,3-benzothiazole-2-carbothioamide
SMILESCOc1ccccc1NC(=S)c1nc2ccccc2s1
InChIInChI=1S/C15H12N2OS2/c1-18-12-8-4-2-6-10(12)16-14(19)15-17-11-7-3-5-9-13(11)20-15/h2-9H,1H3,(H,16,19)
InChIKeyQXTMVSCCIWTLKW-UHFFFAOYSA-N
MW300.41 g/mol
LogP4.09
Rot. Bonds3

About N-(2-methoxyphenyl)-1,3-benzothiazole-2-carbothioamide

N-(2-methoxyphenyl)-1,3-benzothiazole-2-carbothioamide (PubChem CID 797577) has the molecular formula C15H12N2OS2 and a molecular weight of 300.41 g/mol. Its IUPAC name is N-(2-methoxyphenyl)-1,3-benzothiazole-2-carbothioamide.

Molecular Properties

Compound NameN-(2-methoxyphenyl)-1,3-benzothiazole-2-carbothioamide
PubChem CID797577
Molecular FormulaC15H12N2OS2
Molecular Weight300.41 g/mol
Exact Mass300.04
IUPAC NameN-(2-methoxyphenyl)-1,3-benzothiazole-2-carbothioamide
SMILESCOc1ccccc1NC(=S)c1nc2ccccc2s1
InChIInChI=1S/C15H12N2OS2/c1-18-12-8-4-2-6-10(12)16-14(19)15-17-11-7-3-5-9-13(11)20-15/h2-9H,1H3,(H,16,19)
InChIKeyQXTMVSCCIWTLKW-UHFFFAOYSA-N
XLogP4.09
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.41
LogP ≤ 54.09
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

N-(2-chlorophenyl)-1,3-benzothiazole-2-carbothioamide
CID 886218
(2E)-N-(2-methoxyanilino)-1,3-benzothiazole-2-carboximidoyl cyanide
CID 6109208
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-methoxyphenyl)propanamide
CID 3950799
3-(1,3-benzothiazol-2-ylsulfanyl)-N-(2-methoxyphenyl)propanamide
CID 851293
N-tert-butyl-1,3-benzothiazole-2-carbothioamide
CID 141332558
N-(4-ethoxyphenyl)-1,3-benzothiazole-2-carbothioamide
CID 886259
1-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(2-methoxyphenyl)urea
CID 46381122
N-[[2-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-2-methoxybenzamide
CID 2214190
2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(2-methoxyphenyl)propanamide
CID 17494260
N-(4-methoxyphenyl)-1,3-benzothiazole-2-carboxamide
CID 724615
2-[[2-(1,3-benzothiazol-2-ylsulfanyl)acetyl]-ethylamino]-N-(2-methoxyphenyl)acetamide
CID 38797169
3-(1,3-benzothiazol-2-yl)-4-(2-methoxyphenyl)but-3-enoic acid
CID 3528888

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyphenyl)-1,3-benzothiazole-2-carbothioamide?
The IUPAC name of N-(2-methoxyphenyl)-1,3-benzothiazole-2-carbothioamide (CID 797577) is N-(2-methoxyphenyl)-1,3-benzothiazole-2-carbothioamide.
What is the SMILES notation for N-(2-methoxyphenyl)-1,3-benzothiazole-2-carbothioamide?
The canonical SMILES for N-(2-methoxyphenyl)-1,3-benzothiazole-2-carbothioamide is COc1ccccc1NC(=S)c1nc2ccccc2s1.
What is the InChIKey of N-(2-methoxyphenyl)-1,3-benzothiazole-2-carbothioamide?
The InChIKey is QXTMVSCCIWTLKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2OS2/c1-18-12-8-4-2-6-10(12)16-14(19)15-17-11-7-3-5-9-13(11)20-15/h2-9H,1H3,(H,16,19).
What are the key properties of N-(2-methoxyphenyl)-1,3-benzothiazole-2-carbothioamide?
N-(2-methoxyphenyl)-1,3-benzothiazole-2-carbothioamide has a molecular weight of 300.41 g/mol, XLogP of 4.09, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyphenyl)-1,3-benzothiazole-2-carbothioamide is sourced from PubChem (CID 797577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).