N-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-4-methylbenzamide

C20H19N3O3S2 — CID 5229385

IUPACN-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-4-methylbenzamide
SMILESCOc1ccc(-c2csc(NC(=S)NC(=O)c3ccc(C)cc3)n2)cc1OC
InChIInChI=1S/C20H19N3O3S2/c1-12-4-6-13(7-5-12)18(24)22-19(27)23-20-21-15(11-28-20)14-8-9-16(25-2)17(10-14)26-3/h4-11H,1-3H3,(H2,21,22,23,24,27)
InChIKeyUHVGYUMEDMXAGY-UHFFFAOYSA-N
MW413.52 g/mol
LogP4.26
Rot. Bonds5

About N-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-4-methylbenzamide

N-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-4-methylbenzamide (PubChem CID 5229385) has the molecular formula C20H19N3O3S2 and a molecular weight of 413.52 g/mol. Its IUPAC name is N-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-4-methylbenzamide
PubChem CID5229385
Molecular FormulaC20H19N3O3S2
Molecular Weight413.52 g/mol
Exact Mass413.09
IUPAC NameN-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-4-methylbenzamide
SMILESCOc1ccc(-c2csc(NC(=S)NC(=O)c3ccc(C)cc3)n2)cc1OC
InChIInChI=1S/C20H19N3O3S2/c1-12-4-6-13(7-5-12)18(24)22-19(27)23-20-21-15(11-28-20)14-8-9-16(25-2)17(10-14)26-3/h4-11H,1-3H3,(H2,21,22,23,24,27)
InChIKeyUHVGYUMEDMXAGY-UHFFFAOYSA-N
XLogP4.26
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-4-methoxybenzamide
CID 5093643
N-[[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-4-methoxybenzamide
CID 54860548
4-acetyl-N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]benzamide
CID 2321966
N-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]naphthalene-1-carboxamide
CID 2294024
N-[[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]naphthalene-2-carboxamide
CID 4527893
N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-4-methylsulfonylbenzamide
CID 16802872
3-chloro-N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-4-methoxybenzamide
CID 6491053
4-methoxy-N-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-3-nitrobenzamide
CID 23849497
N-[[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-4-hexoxybenzamide
CID 5230786
3,5-dichloro-N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]benzamide
CID 5005400
N-[[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]acetamide
CID 5230077
4-(difluoromethylsulfanyl)-N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]benzamide
CID 24617220

Frequently Asked Questions

What is the IUPAC name of N-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-4-methylbenzamide?
The IUPAC name of N-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-4-methylbenzamide (CID 5229385) is N-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-4-methylbenzamide.
What is the SMILES notation for N-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-4-methylbenzamide?
The canonical SMILES for N-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-4-methylbenzamide is COc1ccc(-c2csc(NC(=S)NC(=O)c3ccc(C)cc3)n2)cc1OC.
What is the InChIKey of N-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-4-methylbenzamide?
The InChIKey is UHVGYUMEDMXAGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O3S2/c1-12-4-6-13(7-5-12)18(24)22-19(27)23-20-21-15(11-28-20)14-8-9-16(25-2)17(10-14)26-3/h4-11H,1-3H3,(H2,21,22,23,24,27).
What are the key properties of N-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-4-methylbenzamide?
N-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-4-methylbenzamide has a molecular weight of 413.52 g/mol, XLogP of 4.26, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-4-methylbenzamide is sourced from PubChem (CID 5229385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).