N-[[2-chloro-5-(propanoylamino)phenyl]carbamothioyl]thiophene-2-carboxamide

C15H14ClN3O2S2 — CID 978365

IUPACN-[[2-chloro-5-(propanoylamino)phenyl]carbamothioyl]thiophene-2-carboxamide
SMILESCCC(=O)Nc1ccc(Cl)c(NC(=S)NC(=O)c2cccs2)c1
InChIInChI=1S/C15H14ClN3O2S2/c1-2-13(20)17-9-5-6-10(16)11(8-9)18-15(22)19-14(21)12-4-3-7-23-12/h3-8H,2H2,1H3,(H,17,20)(H2,18,19,21,22)
InChIKeyHJYBIWPLKOFMTR-UHFFFAOYSA-N
MW367.88 g/mol
LogP3.88
Rot. Bonds4

About N-[[2-chloro-5-(propanoylamino)phenyl]carbamothioyl]thiophene-2-carboxamide

N-[[2-chloro-5-(propanoylamino)phenyl]carbamothioyl]thiophene-2-carboxamide (PubChem CID 978365) has the molecular formula C15H14ClN3O2S2 and a molecular weight of 367.88 g/mol. Its IUPAC name is N-[[2-chloro-5-(propanoylamino)phenyl]carbamothioyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[[2-chloro-5-(propanoylamino)phenyl]carbamothioyl]thiophene-2-carboxamide
PubChem CID978365
Molecular FormulaC15H14ClN3O2S2
Molecular Weight367.88 g/mol
Exact Mass367.02
IUPAC NameN-[[2-chloro-5-(propanoylamino)phenyl]carbamothioyl]thiophene-2-carboxamide
SMILESCCC(=O)Nc1ccc(Cl)c(NC(=S)NC(=O)c2cccs2)c1
InChIInChI=1S/C15H14ClN3O2S2/c1-2-13(20)17-9-5-6-10(16)11(8-9)18-15(22)19-14(21)12-4-3-7-23-12/h3-8H,2H2,1H3,(H,17,20)(H2,18,19,21,22)
InChIKeyHJYBIWPLKOFMTR-UHFFFAOYSA-N
XLogP3.88
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.88
LogP ≤ 53.88
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

2-chloro-N-[[2-chloro-5-(propanoylamino)phenyl]carbamothioyl]-5-iodobenzamide
CID 17317202
3,5-dichloro-N-[[2-chloro-5-(propanoylamino)phenyl]carbamothioyl]-2-methoxybenzamide
CID 17109734
N-[5-(3-aminopropanoylamino)-2-chlorophenyl]thiophene-2-carboxamide
CID 82034454
4-chloro-3-(thiophene-2-carbonylcarbamothioylamino)benzoate
CID 6953019
N-[(4-chloro-2-methylphenyl)carbamothioyl]thiophene-2-carboxamide
CID 19187838
N-[[2-chloro-5-(propanoylamino)phenyl]carbamothioyl]-5-(2,5-dichlorophenyl)furan-2-carboxamide
CID 17115679
N-[[5-(butanoylamino)-2-chlorophenyl]carbamothioyl]-2-iodobenzamide
CID 4510130
N-[(3-chloro-2-methylphenyl)carbamothioyl]thiophene-2-carboxamide
CID 739014
N-[(2-chloro-4-iodophenyl)carbamothioyl]thiophene-2-carboxamide
CID 1347270
N-[(5-chloro-2-methylphenyl)carbamothioyl]thiophene-2-carboxamide
CID 4937653
3-amino-N-[2-chloro-5-(propanoylamino)phenyl]propanamide
CID 43701444
N-[[5-(butanoylamino)-2-chlorophenyl]carbamothioyl]-4-fluorobenzamide
CID 4510137

Frequently Asked Questions

What is the IUPAC name of N-[[2-chloro-5-(propanoylamino)phenyl]carbamothioyl]thiophene-2-carboxamide?
The IUPAC name of N-[[2-chloro-5-(propanoylamino)phenyl]carbamothioyl]thiophene-2-carboxamide (CID 978365) is N-[[2-chloro-5-(propanoylamino)phenyl]carbamothioyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[[2-chloro-5-(propanoylamino)phenyl]carbamothioyl]thiophene-2-carboxamide?
The canonical SMILES for N-[[2-chloro-5-(propanoylamino)phenyl]carbamothioyl]thiophene-2-carboxamide is CCC(=O)Nc1ccc(Cl)c(NC(=S)NC(=O)c2cccs2)c1.
What is the InChIKey of N-[[2-chloro-5-(propanoylamino)phenyl]carbamothioyl]thiophene-2-carboxamide?
The InChIKey is HJYBIWPLKOFMTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN3O2S2/c1-2-13(20)17-9-5-6-10(16)11(8-9)18-15(22)19-14(21)12-4-3-7-23-12/h3-8H,2H2,1H3,(H,17,20)(H2,18,19,21,22).
What are the key properties of N-[[2-chloro-5-(propanoylamino)phenyl]carbamothioyl]thiophene-2-carboxamide?
N-[[2-chloro-5-(propanoylamino)phenyl]carbamothioyl]thiophene-2-carboxamide has a molecular weight of 367.88 g/mol, XLogP of 3.88, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-chloro-5-(propanoylamino)phenyl]carbamothioyl]thiophene-2-carboxamide is sourced from PubChem (CID 978365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).