2-[(3-butoxybenzoyl)carbamothioylamino]-4,5-dimethylthiophene-3-carboxamide

C19H23N3O3S2 — CID 4957072

IUPAC2-[(3-butoxybenzoyl)carbamothioylamino]-4,5-dimethylthiophene-3-carboxamide
SMILESCCCCOc1cccc(C(=O)NC(=S)Nc2sc(C)c(C)c2C(N)=O)c1
InChIInChI=1S/C19H23N3O3S2/c1-4-5-9-25-14-8-6-7-13(10-14)17(24)21-19(26)22-18-15(16(20)23)11(2)12(3)27-18/h6-8,10H,4-5,9H2,1-3H3,(H2,20,23)(H2,21,22,24,26)
InChIKeyDNDPWEQHOHSWQA-UHFFFAOYSA-N
MW405.55 g/mol
LogP3.77
Rot. Bonds7

About 2-[(3-butoxybenzoyl)carbamothioylamino]-4,5-dimethylthiophene-3-carboxamide

2-[(3-butoxybenzoyl)carbamothioylamino]-4,5-dimethylthiophene-3-carboxamide (PubChem CID 4957072) has the molecular formula C19H23N3O3S2 and a molecular weight of 405.55 g/mol. Its IUPAC name is 2-[(3-butoxybenzoyl)carbamothioylamino]-4,5-dimethylthiophene-3-carboxamide.

Molecular Properties

Compound Name2-[(3-butoxybenzoyl)carbamothioylamino]-4,5-dimethylthiophene-3-carboxamide
PubChem CID4957072
Molecular FormulaC19H23N3O3S2
Molecular Weight405.55 g/mol
Exact Mass405.12
IUPAC Name2-[(3-butoxybenzoyl)carbamothioylamino]-4,5-dimethylthiophene-3-carboxamide
SMILESCCCCOc1cccc(C(=O)NC(=S)Nc2sc(C)c(C)c2C(N)=O)c1
InChIInChI=1S/C19H23N3O3S2/c1-4-5-9-25-14-8-6-7-13(10-14)17(24)21-19(26)22-18-15(16(20)23)11(2)12(3)27-18/h6-8,10H,4-5,9H2,1-3H3,(H2,20,23)(H2,21,22,24,26)
InChIKeyDNDPWEQHOHSWQA-UHFFFAOYSA-N
XLogP3.77
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.55
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[(4-butoxybenzoyl)carbamothioylamino]-4,5-dimethylthiophene-3-carboxamide
CID 4936611
4,5-dimethyl-2-[[3-(2-methylpropoxy)benzoyl]carbamothioylamino]thiophene-3-carboxamide
CID 17140589
2-[(3-ethoxybenzoyl)amino]-4,5-dimethylthiophene-3-carboxamide
CID 4957428
4,5-dimethyl-2-[[3-(2-phenoxyethoxy)benzoyl]amino]thiophene-3-carboxamide
CID 4954977
ethyl 4-carbamoyl-3-methyl-5-[(3-pentoxybenzoyl)amino]thiophene-2-carboxylate
CID 7521216
3-butoxy-N-[(2,4,6-trimethylphenyl)carbamothioyl]benzamide
CID 4957024
3-butoxy-N-[[4-(2-methoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17340591
4,5-dimethyl-2-[(2-phenoxyacetyl)carbamothioylamino]thiophene-3-carboxamide
CID 4629422
3-butoxy-N-[[4-(methylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 28642948
N-[(4-benzamidophenyl)carbamothioyl]-3-butoxybenzamide
CID 17235751
2-[[2-(2-methoxyethoxy)benzoyl]carbamothioylamino]-4,5-dimethylthiophene-3-carboxamide
CID 17355957

Frequently Asked Questions

What is the IUPAC name of 2-[(3-butoxybenzoyl)carbamothioylamino]-4,5-dimethylthiophene-3-carboxamide?
The IUPAC name of 2-[(3-butoxybenzoyl)carbamothioylamino]-4,5-dimethylthiophene-3-carboxamide (CID 4957072) is 2-[(3-butoxybenzoyl)carbamothioylamino]-4,5-dimethylthiophene-3-carboxamide.
What is the SMILES notation for 2-[(3-butoxybenzoyl)carbamothioylamino]-4,5-dimethylthiophene-3-carboxamide?
The canonical SMILES for 2-[(3-butoxybenzoyl)carbamothioylamino]-4,5-dimethylthiophene-3-carboxamide is CCCCOc1cccc(C(=O)NC(=S)Nc2sc(C)c(C)c2C(N)=O)c1.
What is the InChIKey of 2-[(3-butoxybenzoyl)carbamothioylamino]-4,5-dimethylthiophene-3-carboxamide?
The InChIKey is DNDPWEQHOHSWQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O3S2/c1-4-5-9-25-14-8-6-7-13(10-14)17(24)21-19(26)22-18-15(16(20)23)11(2)12(3)27-18/h6-8,10H,4-5,9H2,1-3H3,(H2,20,23)(H2,21,22,24,26).
What are the key properties of 2-[(3-butoxybenzoyl)carbamothioylamino]-4,5-dimethylthiophene-3-carboxamide?
2-[(3-butoxybenzoyl)carbamothioylamino]-4,5-dimethylthiophene-3-carboxamide has a molecular weight of 405.55 g/mol, XLogP of 3.77, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-butoxybenzoyl)carbamothioylamino]-4,5-dimethylthiophene-3-carboxamide is sourced from PubChem (CID 4957072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).