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

C19H23N3O3S2 — CID 17140589

IUPAC4,5-dimethyl-2-[[3-(2-methylpropoxy)benzoyl]carbamothioylamino]thiophene-3-carboxamide
SMILESCc1sc(NC(=S)NC(=O)c2cccc(OCC(C)C)c2)c(C(N)=O)c1C
InChIInChI=1S/C19H23N3O3S2/c1-10(2)9-25-14-7-5-6-13(8-14)17(24)21-19(26)22-18-15(16(20)23)11(3)12(4)27-18/h5-8,10H,9H2,1-4H3,(H2,20,23)(H2,21,22,24,26)
InChIKeyMQPLLCZDXJDHIF-UHFFFAOYSA-N
MW405.55 g/mol
LogP3.63
Rot. Bonds6

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

4,5-dimethyl-2-[[3-(2-methylpropoxy)benzoyl]carbamothioylamino]thiophene-3-carboxamide (PubChem CID 17140589) has the molecular formula C19H23N3O3S2 and a molecular weight of 405.55 g/mol. Its IUPAC name is 4,5-dimethyl-2-[[3-(2-methylpropoxy)benzoyl]carbamothioylamino]thiophene-3-carboxamide.

Molecular Properties

Compound Name4,5-dimethyl-2-[[3-(2-methylpropoxy)benzoyl]carbamothioylamino]thiophene-3-carboxamide
PubChem CID17140589
Molecular FormulaC19H23N3O3S2
Molecular Weight405.55 g/mol
Exact Mass405.12
IUPAC Name4,5-dimethyl-2-[[3-(2-methylpropoxy)benzoyl]carbamothioylamino]thiophene-3-carboxamide
SMILESCc1sc(NC(=S)NC(=O)c2cccc(OCC(C)C)c2)c(C(N)=O)c1C
InChIInChI=1S/C19H23N3O3S2/c1-10(2)9-25-14-7-5-6-13(8-14)17(24)21-19(26)22-18-15(16(20)23)11(3)12(4)27-18/h5-8,10H,9H2,1-4H3,(H2,20,23)(H2,21,22,24,26)
InChIKeyMQPLLCZDXJDHIF-UHFFFAOYSA-N
XLogP3.63
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.55
LogP ≤ 53.63
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

4,5-dimethyl-2-[[3-(2-phenoxyethoxy)benzoyl]carbamothioylamino]thiophene-3-carboxamide
CID 4955273
2-[(3-butoxybenzoyl)carbamothioylamino]-4,5-dimethylthiophene-3-carboxamide
CID 4957072
2-[(3-ethoxybenzoyl)amino]-4,5-dimethylthiophene-3-carboxamide
CID 4957428
4-ethyl-5-methyl-2-[[3-(2-methylpropoxy)benzoyl]amino]thiophene-3-carboxamide
CID 17168960
4,5-dimethyl-2-[[3-(2-phenoxyethoxy)benzoyl]amino]thiophene-3-carboxamide
CID 4954977
N-[(3,5-dichlorophenyl)carbamothioyl]-3-(2-methylpropoxy)benzamide
CID 17140531
1-N,3-N-bis(3-carbamoyl-4,5-dimethylthiophen-2-yl)benzene-1,3-dicarboxamide
CID 4144857
2-[(4-butoxybenzoyl)carbamothioylamino]-4,5-dimethylthiophene-3-carboxamide
CID 4936611
3-ethoxy-N-[[4-(2-methylpropoxy)phenyl]carbamothioyl]benzamide
CID 4957755
N-[(4-methoxyphenyl)carbamothioyl]-3-(2-methylpropoxy)benzamide
CID 17099390
4,5-dimethyl-2-[(2-phenoxyacetyl)carbamothioylamino]thiophene-3-carboxamide
CID 4629422
N-[(2-bromo-4,5-dimethylphenyl)carbamothioyl]-3-(2-methylpropoxy)benzamide
CID 4585933

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-2-[[3-(2-methylpropoxy)benzoyl]carbamothioylamino]thiophene-3-carboxamide?
The IUPAC name of 4,5-dimethyl-2-[[3-(2-methylpropoxy)benzoyl]carbamothioylamino]thiophene-3-carboxamide (CID 17140589) is 4,5-dimethyl-2-[[3-(2-methylpropoxy)benzoyl]carbamothioylamino]thiophene-3-carboxamide.
What is the SMILES notation for 4,5-dimethyl-2-[[3-(2-methylpropoxy)benzoyl]carbamothioylamino]thiophene-3-carboxamide?
The canonical SMILES for 4,5-dimethyl-2-[[3-(2-methylpropoxy)benzoyl]carbamothioylamino]thiophene-3-carboxamide is Cc1sc(NC(=S)NC(=O)c2cccc(OCC(C)C)c2)c(C(N)=O)c1C.
What is the InChIKey of 4,5-dimethyl-2-[[3-(2-methylpropoxy)benzoyl]carbamothioylamino]thiophene-3-carboxamide?
The InChIKey is MQPLLCZDXJDHIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O3S2/c1-10(2)9-25-14-7-5-6-13(8-14)17(24)21-19(26)22-18-15(16(20)23)11(3)12(4)27-18/h5-8,10H,9H2,1-4H3,(H2,20,23)(H2,21,22,24,26).
What are the key properties of 4,5-dimethyl-2-[[3-(2-methylpropoxy)benzoyl]carbamothioylamino]thiophene-3-carboxamide?
4,5-dimethyl-2-[[3-(2-methylpropoxy)benzoyl]carbamothioylamino]thiophene-3-carboxamide has a molecular weight of 405.55 g/mol, XLogP of 3.63, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-2-[[3-(2-methylpropoxy)benzoyl]carbamothioylamino]thiophene-3-carboxamide is sourced from PubChem (CID 17140589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).