4,5-dimethyl-2-(3-phenylpropanoylcarbamothioylamino)thiophene-3-carboxamide

C17H19N3O2S2 — CID 1014406

IUPAC4,5-dimethyl-2-(3-phenylpropanoylcarbamothioylamino)thiophene-3-carboxamide
SMILESCc1sc(NC(=S)NC(=O)CCc2ccccc2)c(C(N)=O)c1C
InChIInChI=1S/C17H19N3O2S2/c1-10-11(2)24-16(14(10)15(18)22)20-17(23)19-13(21)9-8-12-6-4-3-5-7-12/h3-7H,8-9H2,1-2H3,(H2,18,22)(H2,19,20,21,23)
InChIKeyXVMTUQOQDRSCKQ-UHFFFAOYSA-N
MW361.49 g/mol
LogP2.91
Rot. Bonds5

About 4,5-dimethyl-2-(3-phenylpropanoylcarbamothioylamino)thiophene-3-carboxamide

4,5-dimethyl-2-(3-phenylpropanoylcarbamothioylamino)thiophene-3-carboxamide (PubChem CID 1014406) has the molecular formula C17H19N3O2S2 and a molecular weight of 361.49 g/mol. Its IUPAC name is 4,5-dimethyl-2-(3-phenylpropanoylcarbamothioylamino)thiophene-3-carboxamide.

Molecular Properties

Compound Name4,5-dimethyl-2-(3-phenylpropanoylcarbamothioylamino)thiophene-3-carboxamide
PubChem CID1014406
Molecular FormulaC17H19N3O2S2
Molecular Weight361.49 g/mol
Exact Mass361.09
IUPAC Name4,5-dimethyl-2-(3-phenylpropanoylcarbamothioylamino)thiophene-3-carboxamide
SMILESCc1sc(NC(=S)NC(=O)CCc2ccccc2)c(C(N)=O)c1C
InChIInChI=1S/C17H19N3O2S2/c1-10-11(2)24-16(14(10)15(18)22)20-17(23)19-13(21)9-8-12-6-4-3-5-7-12/h3-7H,8-9H2,1-2H3,(H2,18,22)(H2,19,20,21,23)
InChIKeyXVMTUQOQDRSCKQ-UHFFFAOYSA-N
XLogP2.91
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 4,5-dimethyl-2-(3-phenylpropanoylcarbamothioylamino)thiophene-3-carboxamide?
The IUPAC name of 4,5-dimethyl-2-(3-phenylpropanoylcarbamothioylamino)thiophene-3-carboxamide (CID 1014406) is 4,5-dimethyl-2-(3-phenylpropanoylcarbamothioylamino)thiophene-3-carboxamide.
What is the SMILES notation for 4,5-dimethyl-2-(3-phenylpropanoylcarbamothioylamino)thiophene-3-carboxamide?
The canonical SMILES for 4,5-dimethyl-2-(3-phenylpropanoylcarbamothioylamino)thiophene-3-carboxamide is Cc1sc(NC(=S)NC(=O)CCc2ccccc2)c(C(N)=O)c1C.
What is the InChIKey of 4,5-dimethyl-2-(3-phenylpropanoylcarbamothioylamino)thiophene-3-carboxamide?
The InChIKey is XVMTUQOQDRSCKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O2S2/c1-10-11(2)24-16(14(10)15(18)22)20-17(23)19-13(21)9-8-12-6-4-3-5-7-12/h3-7H,8-9H2,1-2H3,(H2,18,22)(H2,19,20,21,23).
What are the key properties of 4,5-dimethyl-2-(3-phenylpropanoylcarbamothioylamino)thiophene-3-carboxamide?
4,5-dimethyl-2-(3-phenylpropanoylcarbamothioylamino)thiophene-3-carboxamide has a molecular weight of 361.49 g/mol, XLogP of 2.91, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-2-(3-phenylpropanoylcarbamothioylamino)thiophene-3-carboxamide is sourced from PubChem (CID 1014406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).