N-[[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-3,4-dimethylbenzamide

C23H19N3O2S2 — CID 2282153

IUPACN-[[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-3,4-dimethylbenzamide
SMILESCc1ccc(C(=O)NC(=S)Nc2ccc(O)c(-c3nc4ccccc4s3)c2)cc1C
InChIInChI=1S/C23H19N3O2S2/c1-13-7-8-15(11-14(13)2)21(28)26-23(29)24-16-9-10-19(27)17(12-16)22-25-18-5-3-4-6-20(18)30-22/h3-12,27H,1-2H3,(H2,24,26,28,29)
InChIKeyIXAZPIIXUJGNHQ-UHFFFAOYSA-N
MW433.56 g/mol
LogP5.41
Rot. Bonds3

About N-[[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-3,4-dimethylbenzamide

N-[[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-3,4-dimethylbenzamide (PubChem CID 2282153) has the molecular formula C23H19N3O2S2 and a molecular weight of 433.56 g/mol. Its IUPAC name is N-[[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-3,4-dimethylbenzamide.

Molecular Properties

Compound NameN-[[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-3,4-dimethylbenzamide
PubChem CID2282153
Molecular FormulaC23H19N3O2S2
Molecular Weight433.56 g/mol
Exact Mass433.09
IUPAC NameN-[[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-3,4-dimethylbenzamide
SMILESCc1ccc(C(=O)NC(=S)Nc2ccc(O)c(-c3nc4ccccc4s3)c2)cc1C
InChIInChI=1S/C23H19N3O2S2/c1-13-7-8-15(11-14(13)2)21(28)26-23(29)24-16-9-10-19(27)17(12-16)22-25-18-5-3-4-6-20(18)30-22/h3-12,27H,1-2H3,(H2,24,26,28,29)
InChIKeyIXAZPIIXUJGNHQ-UHFFFAOYSA-N
XLogP5.41
TPSA74.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.56
LogP ≤ 55.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-3,5-dimethoxybenzamide
CID 3411056
N-[2-[3-(1,3-benzothiazol-2-yl)-4-hydroxyanilino]-2-oxoethanethioyl]-4-fluorobenzamide
CID 135799721
N-[[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]carbamothioyl]acetamide
CID 137075432
N-[[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]carbamothioyl]-4-nitrobenzamide
CID 3747081
N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-4-methylsulfanylbenzamide
CID 135732210
N-[[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-2-phenoxyacetamide
CID 1346800
N-[[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide
CID 5038719
1-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-3-butylthiourea
CID 135736724
N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-3-methylsulfanylbenzamide
CID 135732209
N-[4-(1,3-benzothiazol-2-yl)-3-hydroxyphenyl]-3,4-dimethoxybenzamide
CID 1363526
N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-2-hydroxyacetamide
CID 136679112
N-[[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-3,5-dimethylbenzamide
CID 22779536

Frequently Asked Questions

What is the IUPAC name of N-[[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-3,4-dimethylbenzamide?
The IUPAC name of N-[[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-3,4-dimethylbenzamide (CID 2282153) is N-[[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-3,4-dimethylbenzamide.
What is the SMILES notation for N-[[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-3,4-dimethylbenzamide?
The canonical SMILES for N-[[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-3,4-dimethylbenzamide is Cc1ccc(C(=O)NC(=S)Nc2ccc(O)c(-c3nc4ccccc4s3)c2)cc1C.
What is the InChIKey of N-[[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-3,4-dimethylbenzamide?
The InChIKey is IXAZPIIXUJGNHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O2S2/c1-13-7-8-15(11-14(13)2)21(28)26-23(29)24-16-9-10-19(27)17(12-16)22-25-18-5-3-4-6-20(18)30-22/h3-12,27H,1-2H3,(H2,24,26,28,29).
What are the key properties of N-[[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-3,4-dimethylbenzamide?
N-[[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-3,4-dimethylbenzamide has a molecular weight of 433.56 g/mol, XLogP of 5.41, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]carbamothioyl]-3,4-dimethylbenzamide is sourced from PubChem (CID 2282153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).