N-[4-(butanoylcarbamothioylamino)phenyl]thiophene-2-carboxamide

C16H17N3O2S2 — CID 823741

IUPACN-[4-(butanoylcarbamothioylamino)phenyl]thiophene-2-carboxamide
SMILESCCCC(=O)NC(=S)Nc1ccc(NC(=O)c2cccs2)cc1
InChIInChI=1S/C16H17N3O2S2/c1-2-4-14(20)19-16(22)18-12-8-6-11(7-9-12)17-15(21)13-5-3-10-23-13/h3,5-10H,2,4H2,1H3,(H,17,21)(H2,18,19,20,22)
InChIKeyLCYUQYXFWWZKIS-UHFFFAOYSA-N
MW347.47 g/mol
LogP3.61
Rot. Bonds5

About N-[4-(butanoylcarbamothioylamino)phenyl]thiophene-2-carboxamide

N-[4-(butanoylcarbamothioylamino)phenyl]thiophene-2-carboxamide (PubChem CID 823741) has the molecular formula C16H17N3O2S2 and a molecular weight of 347.47 g/mol. Its IUPAC name is N-[4-(butanoylcarbamothioylamino)phenyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-(butanoylcarbamothioylamino)phenyl]thiophene-2-carboxamide
PubChem CID823741
Molecular FormulaC16H17N3O2S2
Molecular Weight347.47 g/mol
Exact Mass347.08
IUPAC NameN-[4-(butanoylcarbamothioylamino)phenyl]thiophene-2-carboxamide
SMILESCCCC(=O)NC(=S)Nc1ccc(NC(=O)c2cccs2)cc1
InChIInChI=1S/C16H17N3O2S2/c1-2-4-14(20)19-16(22)18-12-8-6-11(7-9-12)17-15(21)13-5-3-10-23-13/h3,5-10H,2,4H2,1H3,(H,17,21)(H2,18,19,20,22)
InChIKeyLCYUQYXFWWZKIS-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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Related Compounds

N-(phenylcarbamothioyl)thiophene-2-carboxamide
CID 817333
N-[(4-anilinophenyl)carbamothioyl]butanamide
CID 916622
N-[(4-heptoxyphenyl)carbamothioyl]thiophene-2-carboxamide
CID 4951604
N-[4-[(3,4,5-trimethoxybenzoyl)carbamothioylamino]phenyl]thiophene-2-carboxamide
CID 3143413
N-[[[4-(pentanoylamino)benzoyl]amino]carbamothioyl]thiophene-2-carboxamide
CID 2234389
N-[4-[(3-ethoxybenzoyl)carbamothioylamino]phenyl]thiophene-2-carboxamide
CID 1048282
N-[4-[4-(thiophene-2-carbonylamino)anilino]phenyl]thiophene-2-carboxamide
CID 67687159
N-[4-[(2,4-dichlorobenzoyl)carbamothioylamino]phenyl]thiophene-2-carboxamide
CID 1342504
N-[4-[C-methyl-N-(pentanoylamino)carbonimidoyl]phenyl]thiophene-2-carboxamide
CID 3258777
N-[3-(2-methylpropanoylcarbamothioylamino)phenyl]thiophene-2-carboxamide
CID 17099700
N-[4-[(3-bromo-4-methoxybenzoyl)carbamothioylamino]phenyl]thiophene-2-carboxamide
CID 2279231
N-[4-[(2S)-butan-2-yl]phenyl]thiophene-2-carboxamide
CID 668928

Frequently Asked Questions

What is the IUPAC name of N-[4-(butanoylcarbamothioylamino)phenyl]thiophene-2-carboxamide?
The IUPAC name of N-[4-(butanoylcarbamothioylamino)phenyl]thiophene-2-carboxamide (CID 823741) is N-[4-(butanoylcarbamothioylamino)phenyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[4-(butanoylcarbamothioylamino)phenyl]thiophene-2-carboxamide?
The canonical SMILES for N-[4-(butanoylcarbamothioylamino)phenyl]thiophene-2-carboxamide is CCCC(=O)NC(=S)Nc1ccc(NC(=O)c2cccs2)cc1.
What is the InChIKey of N-[4-(butanoylcarbamothioylamino)phenyl]thiophene-2-carboxamide?
The InChIKey is LCYUQYXFWWZKIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2S2/c1-2-4-14(20)19-16(22)18-12-8-6-11(7-9-12)17-15(21)13-5-3-10-23-13/h3,5-10H,2,4H2,1H3,(H,17,21)(H2,18,19,20,22).
What are the key properties of N-[4-(butanoylcarbamothioylamino)phenyl]thiophene-2-carboxamide?
N-[4-(butanoylcarbamothioylamino)phenyl]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-[4-(butanoylcarbamothioylamino)phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 823741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).