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

C18H21N3O4S2 — CID 17355957

IUPAC2-[[2-(2-methoxyethoxy)benzoyl]carbamothioylamino]-4,5-dimethylthiophene-3-carboxamide
SMILESCOCCOc1ccccc1C(=O)NC(=S)Nc1sc(C)c(C)c1C(N)=O
InChIInChI=1S/C18H21N3O4S2/c1-10-11(2)27-17(14(10)15(19)22)21-18(26)20-16(23)12-6-4-5-7-13(12)25-9-8-24-3/h4-7H,8-9H2,1-3H3,(H2,19,22)(H2,20,21,23,26)
InChIKeyPJWBQDLTWPBDOC-UHFFFAOYSA-N
MW407.52 g/mol
LogP2.62
Rot. Bonds7

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

2-[[2-(2-methoxyethoxy)benzoyl]carbamothioylamino]-4,5-dimethylthiophene-3-carboxamide (PubChem CID 17355957) has the molecular formula C18H21N3O4S2 and a molecular weight of 407.52 g/mol. Its IUPAC name is 2-[[2-(2-methoxyethoxy)benzoyl]carbamothioylamino]-4,5-dimethylthiophene-3-carboxamide.

Molecular Properties

Compound Name2-[[2-(2-methoxyethoxy)benzoyl]carbamothioylamino]-4,5-dimethylthiophene-3-carboxamide
PubChem CID17355957
Molecular FormulaC18H21N3O4S2
Molecular Weight407.52 g/mol
Exact Mass407.10
IUPAC Name2-[[2-(2-methoxyethoxy)benzoyl]carbamothioylamino]-4,5-dimethylthiophene-3-carboxamide
SMILESCOCCOc1ccccc1C(=O)NC(=S)Nc1sc(C)c(C)c1C(N)=O
InChIInChI=1S/C18H21N3O4S2/c1-10-11(2)27-17(14(10)15(19)22)21-18(26)20-16(23)12-6-4-5-7-13(12)25-9-8-24-3/h4-7H,8-9H2,1-3H3,(H2,19,22)(H2,20,21,23,26)
InChIKeyPJWBQDLTWPBDOC-UHFFFAOYSA-N
XLogP2.62
TPSA102.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.52
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

2-[(2-fluorobenzoyl)carbamothioylamino]-4,5-dimethylthiophene-3-carboxamide
CID 4950387
4,5-dimethyl-2-[[3-(2-phenoxyethoxy)benzoyl]carbamothioylamino]thiophene-3-carboxamide
CID 4955273
ethyl 2-[[2-(2-methoxyethoxy)benzoyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 17355932
4,5-dimethyl-2-[(2-phenoxyacetyl)carbamothioylamino]thiophene-3-carboxamide
CID 4629422
2-[(4-butoxybenzoyl)carbamothioylamino]-4,5-dimethylthiophene-3-carboxamide
CID 4936611
4,5-dimethyl-2-(thiophene-2-carbonylcarbamothioylamino)thiophene-3-carboxamide
CID 4311136
2-[(3-butoxybenzoyl)carbamothioylamino]-4,5-dimethylthiophene-3-carboxamide
CID 4957072
N-[(4-chlorophenyl)carbamothioyl]-2-(2-methoxyethoxy)benzamide
CID 17355885
ethyl 2-[[2-(2-phenoxyethoxy)benzoyl]carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4954588
4-ethyl-5-methyl-2-[(2-propoxybenzoyl)amino]thiophene-3-carboxamide
CID 17168903
5-benzyl-2-[(5-bromo-2-butoxybenzoyl)carbamothioylamino]-4-methylthiophene-3-carboxamide
CID 17350440
4,5-dimethyl-2-[[3-(2-methylpropoxy)benzoyl]carbamothioylamino]thiophene-3-carboxamide
CID 17140589

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-methoxyethoxy)benzoyl]carbamothioylamino]-4,5-dimethylthiophene-3-carboxamide?
The IUPAC name of 2-[[2-(2-methoxyethoxy)benzoyl]carbamothioylamino]-4,5-dimethylthiophene-3-carboxamide (CID 17355957) is 2-[[2-(2-methoxyethoxy)benzoyl]carbamothioylamino]-4,5-dimethylthiophene-3-carboxamide.
What is the SMILES notation for 2-[[2-(2-methoxyethoxy)benzoyl]carbamothioylamino]-4,5-dimethylthiophene-3-carboxamide?
The canonical SMILES for 2-[[2-(2-methoxyethoxy)benzoyl]carbamothioylamino]-4,5-dimethylthiophene-3-carboxamide is COCCOc1ccccc1C(=O)NC(=S)Nc1sc(C)c(C)c1C(N)=O.
What is the InChIKey of 2-[[2-(2-methoxyethoxy)benzoyl]carbamothioylamino]-4,5-dimethylthiophene-3-carboxamide?
The InChIKey is PJWBQDLTWPBDOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4S2/c1-10-11(2)27-17(14(10)15(19)22)21-18(26)20-16(23)12-6-4-5-7-13(12)25-9-8-24-3/h4-7H,8-9H2,1-3H3,(H2,19,22)(H2,20,21,23,26).
What are the key properties of 2-[[2-(2-methoxyethoxy)benzoyl]carbamothioylamino]-4,5-dimethylthiophene-3-carboxamide?
2-[[2-(2-methoxyethoxy)benzoyl]carbamothioylamino]-4,5-dimethylthiophene-3-carboxamide has a molecular weight of 407.52 g/mol, XLogP of 2.62, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-methoxyethoxy)benzoyl]carbamothioylamino]-4,5-dimethylthiophene-3-carboxamide is sourced from PubChem (CID 17355957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).