4,5-dimethyl-2-[(2-phenoxyacetyl)carbamothioylamino]thiophene-3-carboxamide

C16H17N3O3S2 — CID 4629422

IUPAC4,5-dimethyl-2-[(2-phenoxyacetyl)carbamothioylamino]thiophene-3-carboxamide
SMILESCc1sc(NC(=S)NC(=O)COc2ccccc2)c(C(N)=O)c1C
InChIInChI=1S/C16H17N3O3S2/c1-9-10(2)24-15(13(9)14(17)21)19-16(23)18-12(20)8-22-11-6-4-3-5-7-11/h3-7H,8H2,1-2H3,(H2,17,21)(H2,18,19,20,23)
InChIKeySJPGIGNQGLBUSM-UHFFFAOYSA-N
MW363.46 g/mol
LogP2.36
Rot. Bonds5

About 4,5-dimethyl-2-[(2-phenoxyacetyl)carbamothioylamino]thiophene-3-carboxamide

4,5-dimethyl-2-[(2-phenoxyacetyl)carbamothioylamino]thiophene-3-carboxamide (PubChem CID 4629422) has the molecular formula C16H17N3O3S2 and a molecular weight of 363.46 g/mol. Its IUPAC name is 4,5-dimethyl-2-[(2-phenoxyacetyl)carbamothioylamino]thiophene-3-carboxamide.

Molecular Properties

Compound Name4,5-dimethyl-2-[(2-phenoxyacetyl)carbamothioylamino]thiophene-3-carboxamide
PubChem CID4629422
Molecular FormulaC16H17N3O3S2
Molecular Weight363.46 g/mol
Exact Mass363.07
IUPAC Name4,5-dimethyl-2-[(2-phenoxyacetyl)carbamothioylamino]thiophene-3-carboxamide
SMILESCc1sc(NC(=S)NC(=O)COc2ccccc2)c(C(N)=O)c1C
InChIInChI=1S/C16H17N3O3S2/c1-9-10(2)24-15(13(9)14(17)21)19-16(23)18-12(20)8-22-11-6-4-3-5-7-11/h3-7H,8H2,1-2H3,(H2,17,21)(H2,18,19,20,23)
InChIKeySJPGIGNQGLBUSM-UHFFFAOYSA-N
XLogP2.36
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-(4-ethylphenoxy)acetyl]carbamothioylamino]-4,5-dimethylthiophene-3-carboxamide
CID 4659091
4,5-dimethyl-2-[[2-(4-phenylphenoxy)acetyl]amino]thiophene-3-carboxamide
CID 1015549
4,5-dimethyl-2-[[3-(2-phenoxyethoxy)benzoyl]carbamothioylamino]thiophene-3-carboxamide
CID 4955273
2-[[2-(4-methoxyphenoxy)acetyl]amino]-4,5-dimethylthiophene-3-carboxamide
CID 833532
5-benzyl-4-methyl-2-[(2-naphthalen-2-yloxyacetyl)carbamothioylamino]thiophene-3-carboxamide
CID 4630980
5-benzyl-4-methyl-2-[[2-(4-nitrophenoxy)acetyl]carbamothioylamino]thiophene-3-carboxamide
CID 3356545
5-benzyl-4-methyl-2-[[2-(2-methylphenoxy)acetyl]carbamothioylamino]thiophene-3-carboxamide
CID 4636123
2-[(4-butoxybenzoyl)carbamothioylamino]-4,5-dimethylthiophene-3-carboxamide
CID 4936611
2-[[2-(2-methoxyethoxy)benzoyl]carbamothioylamino]-4,5-dimethylthiophene-3-carboxamide
CID 17355957
3-phenylpropyl 5-[(3-carbamoyl-4,5-dimethylthiophen-2-yl)carbamothioylamino]-5-oxopentanoate
CID 4923335
5-benzyl-4-methyl-2-[(2-naphthalen-1-yloxyacetyl)carbamothioylamino]thiophene-3-carboxamide
CID 3394757
(6R)-6-tert-butyl-2-[(2-phenoxyacetyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2233265

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-2-[(2-phenoxyacetyl)carbamothioylamino]thiophene-3-carboxamide?
The IUPAC name of 4,5-dimethyl-2-[(2-phenoxyacetyl)carbamothioylamino]thiophene-3-carboxamide (CID 4629422) is 4,5-dimethyl-2-[(2-phenoxyacetyl)carbamothioylamino]thiophene-3-carboxamide.
What is the SMILES notation for 4,5-dimethyl-2-[(2-phenoxyacetyl)carbamothioylamino]thiophene-3-carboxamide?
The canonical SMILES for 4,5-dimethyl-2-[(2-phenoxyacetyl)carbamothioylamino]thiophene-3-carboxamide is Cc1sc(NC(=S)NC(=O)COc2ccccc2)c(C(N)=O)c1C.
What is the InChIKey of 4,5-dimethyl-2-[(2-phenoxyacetyl)carbamothioylamino]thiophene-3-carboxamide?
The InChIKey is SJPGIGNQGLBUSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O3S2/c1-9-10(2)24-15(13(9)14(17)21)19-16(23)18-12(20)8-22-11-6-4-3-5-7-11/h3-7H,8H2,1-2H3,(H2,17,21)(H2,18,19,20,23).
What are the key properties of 4,5-dimethyl-2-[(2-phenoxyacetyl)carbamothioylamino]thiophene-3-carboxamide?
4,5-dimethyl-2-[(2-phenoxyacetyl)carbamothioylamino]thiophene-3-carboxamide has a molecular weight of 363.46 g/mol, XLogP of 2.36, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-2-[(2-phenoxyacetyl)carbamothioylamino]thiophene-3-carboxamide is sourced from PubChem (CID 4629422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).