N-[[3-(butanoylamino)phenyl]carbamothioyl]thiophene-2-carboxamide

C16H17N3O2S2 — CID 880809

IUPACN-[[3-(butanoylamino)phenyl]carbamothioyl]thiophene-2-carboxamide
SMILESCCCC(=O)Nc1cccc(NC(=S)NC(=O)c2cccs2)c1
InChIInChI=1S/C16H17N3O2S2/c1-2-5-14(20)17-11-6-3-7-12(10-11)18-16(22)19-15(21)13-8-4-9-23-13/h3-4,6-10H,2,5H2,1H3,(H,17,20)(H2,18,19,21,22)
InChIKeyMNGKEJGXUHDUBS-UHFFFAOYSA-N
MW347.47 g/mol
LogP3.61
Rot. Bonds5

About N-[[3-(butanoylamino)phenyl]carbamothioyl]thiophene-2-carboxamide

N-[[3-(butanoylamino)phenyl]carbamothioyl]thiophene-2-carboxamide (PubChem CID 880809) has the molecular formula C16H17N3O2S2 and a molecular weight of 347.47 g/mol. Its IUPAC name is N-[[3-(butanoylamino)phenyl]carbamothioyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[[3-(butanoylamino)phenyl]carbamothioyl]thiophene-2-carboxamide
PubChem CID880809
Molecular FormulaC16H17N3O2S2
Molecular Weight347.47 g/mol
Exact Mass347.08
IUPAC NameN-[[3-(butanoylamino)phenyl]carbamothioyl]thiophene-2-carboxamide
SMILESCCCC(=O)Nc1cccc(NC(=S)NC(=O)c2cccs2)c1
InChIInChI=1S/C16H17N3O2S2/c1-2-5-14(20)17-11-6-3-7-12(10-11)18-16(22)19-15(21)13-8-4-9-23-13/h3-4,6-10H,2,5H2,1H3,(H,17,20)(H2,18,19,21,22)
InChIKeyMNGKEJGXUHDUBS-UHFFFAOYSA-N
XLogP3.61
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.47
LogP ≤ 53.61
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 N-[[3-(butanoylamino)phenyl]carbamothioyl]thiophene-2-carboxamide?
The IUPAC name of N-[[3-(butanoylamino)phenyl]carbamothioyl]thiophene-2-carboxamide (CID 880809) is N-[[3-(butanoylamino)phenyl]carbamothioyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[[3-(butanoylamino)phenyl]carbamothioyl]thiophene-2-carboxamide?
The canonical SMILES for N-[[3-(butanoylamino)phenyl]carbamothioyl]thiophene-2-carboxamide is CCCC(=O)Nc1cccc(NC(=S)NC(=O)c2cccs2)c1.
What is the InChIKey of N-[[3-(butanoylamino)phenyl]carbamothioyl]thiophene-2-carboxamide?
The InChIKey is MNGKEJGXUHDUBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2S2/c1-2-5-14(20)17-11-6-3-7-12(10-11)18-16(22)19-15(21)13-8-4-9-23-13/h3-4,6-10H,2,5H2,1H3,(H,17,20)(H2,18,19,21,22).
What are the key properties of N-[[3-(butanoylamino)phenyl]carbamothioyl]thiophene-2-carboxamide?
N-[[3-(butanoylamino)phenyl]carbamothioyl]thiophene-2-carboxamide has a molecular weight of 347.47 g/mol, XLogP of 3.61, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(butanoylamino)phenyl]carbamothioyl]thiophene-2-carboxamide is sourced from PubChem (CID 880809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).