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

C17H15N3O3S3 — CID 2365274

IUPACN-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]thiophene-2-carboxamide
SMILESCOc1ccc(-c2csc(NC(=S)NC(=O)c3cccs3)n2)cc1OC
InChIInChI=1S/C17H15N3O3S3/c1-22-12-6-5-10(8-13(12)23-2)11-9-26-17(18-11)20-16(24)19-15(21)14-4-3-7-25-14/h3-9H,1-2H3,(H2,18,19,20,21,24)
InChIKeyHFIPUNBOEBEEST-UHFFFAOYSA-N
MW405.53 g/mol
LogP4.02
Rot. Bonds5

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

N-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]thiophene-2-carboxamide (PubChem CID 2365274) has the molecular formula C17H15N3O3S3 and a molecular weight of 405.53 g/mol. Its IUPAC name is N-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]thiophene-2-carboxamide
PubChem CID2365274
Molecular FormulaC17H15N3O3S3
Molecular Weight405.53 g/mol
Exact Mass405.03
IUPAC NameN-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]thiophene-2-carboxamide
SMILESCOc1ccc(-c2csc(NC(=S)NC(=O)c3cccs3)n2)cc1OC
InChIInChI=1S/C17H15N3O3S3/c1-22-12-6-5-10(8-13(12)23-2)11-9-26-17(18-11)20-16(24)19-15(21)14-4-3-7-25-14/h3-9H,1-2H3,(H2,18,19,20,21,24)
InChIKeyHFIPUNBOEBEEST-UHFFFAOYSA-N
XLogP4.02
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.53
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]thiophene-2-carboxamide?
The IUPAC name of N-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]thiophene-2-carboxamide (CID 2365274) is N-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]thiophene-2-carboxamide?
The canonical SMILES for N-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]thiophene-2-carboxamide is COc1ccc(-c2csc(NC(=S)NC(=O)c3cccs3)n2)cc1OC.
What is the InChIKey of N-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]thiophene-2-carboxamide?
The InChIKey is HFIPUNBOEBEEST-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O3S3/c1-22-12-6-5-10(8-13(12)23-2)11-9-26-17(18-11)20-16(24)19-15(21)14-4-3-7-25-14/h3-9H,1-2H3,(H2,18,19,20,21,24).
What are the key properties of N-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]thiophene-2-carboxamide?
N-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]thiophene-2-carboxamide has a molecular weight of 405.53 g/mol, XLogP of 4.02, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]thiophene-2-carboxamide is sourced from PubChem (CID 2365274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).