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

C14H13N3O2S2 — CID 892549

IUPACN-[4-(acetylcarbamothioylamino)phenyl]thiophene-2-carboxamide
SMILESCC(=O)NC(=S)Nc1ccc(NC(=O)c2cccs2)cc1
InChIInChI=1S/C14H13N3O2S2/c1-9(18)15-14(20)17-11-6-4-10(5-7-11)16-13(19)12-3-2-8-21-12/h2-8H,1H3,(H,16,19)(H2,15,17,18,20)
InChIKeyWUBOIYCIGKCDMC-UHFFFAOYSA-N
MW319.41 g/mol
LogP2.83
Rot. Bonds3

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

N-[4-(acetylcarbamothioylamino)phenyl]thiophene-2-carboxamide (PubChem CID 892549) has the molecular formula C14H13N3O2S2 and a molecular weight of 319.41 g/mol. Its IUPAC name is N-[4-(acetylcarbamothioylamino)phenyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-(acetylcarbamothioylamino)phenyl]thiophene-2-carboxamide
PubChem CID892549
Molecular FormulaC14H13N3O2S2
Molecular Weight319.41 g/mol
Exact Mass319.04
IUPAC NameN-[4-(acetylcarbamothioylamino)phenyl]thiophene-2-carboxamide
SMILESCC(=O)NC(=S)Nc1ccc(NC(=O)c2cccs2)cc1
InChIInChI=1S/C14H13N3O2S2/c1-9(18)15-14(20)17-11-6-4-10(5-7-11)16-13(19)12-3-2-8-21-12/h2-8H,1H3,(H,16,19)(H2,15,17,18,20)
InChIKeyWUBOIYCIGKCDMC-UHFFFAOYSA-N
XLogP2.83
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 52.83
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-(4-aminophenyl)thiophene-2-carboxamide
CID 736373
N-(2,4-Difluorophenyl)-2-thiophenecarboxamide
CID 762625
N-(4-Fluorophenyl)-2-thiophenecarboxamide
CID 531923
N,N'-1,4-Phenylenebis[2-thiophenecarboxamide]
CID 573445
N-(3-aminophenyl)thiophene-2-carboxamide
CID 675398
N-phenyl-3-thiophenecarboxamide
CID 902479
N-(4-sulfamoylphenyl)thiophene-2-carboxamide
CID 687455
1-Phenyl-3-(thiophene-2-carbonyl)-thiourea
CID 817333
N-[[4-(diethylamino)phenyl]carbamothioyl]thiophene-2-carboxamide
CID 817337
N-[3-(2,5-dioxopyrrol-1-yl)phenyl]thiophene-2-carboxamide
CID 881135
N-[4-(cyclopropanecarbonylamino)phenyl]thiophene-2-carboxamide
CID 977887
N-[(4-sulfamoylphenyl)carbamothioyl]thiophene-2-carboxamide
CID 1828675

Frequently Asked Questions

What is the IUPAC name of N-[4-(acetylcarbamothioylamino)phenyl]thiophene-2-carboxamide?
The IUPAC name of N-[4-(acetylcarbamothioylamino)phenyl]thiophene-2-carboxamide (CID 892549) is N-[4-(acetylcarbamothioylamino)phenyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[4-(acetylcarbamothioylamino)phenyl]thiophene-2-carboxamide?
The canonical SMILES for N-[4-(acetylcarbamothioylamino)phenyl]thiophene-2-carboxamide is CC(=O)NC(=S)Nc1ccc(NC(=O)c2cccs2)cc1.
What is the InChIKey of N-[4-(acetylcarbamothioylamino)phenyl]thiophene-2-carboxamide?
The InChIKey is WUBOIYCIGKCDMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O2S2/c1-9(18)15-14(20)17-11-6-4-10(5-7-11)16-13(19)12-3-2-8-21-12/h2-8H,1H3,(H,16,19)(H2,15,17,18,20).
What are the key properties of N-[4-(acetylcarbamothioylamino)phenyl]thiophene-2-carboxamide?
N-[4-(acetylcarbamothioylamino)phenyl]thiophene-2-carboxamide has a molecular weight of 319.41 g/mol, XLogP of 2.83, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(acetylcarbamothioylamino)phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 892549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).