N-[3-(2-methylpropanoylcarbamothioylamino)phenyl]thiophene-2-carboxamide

C16H17N3O2S2 — CID 17099700

IUPACN-[3-(2-methylpropanoylcarbamothioylamino)phenyl]thiophene-2-carboxamide
SMILESCC(C)C(=O)NC(=S)Nc1cccc(NC(=O)c2cccs2)c1
InChIInChI=1S/C16H17N3O2S2/c1-10(2)14(20)19-16(22)18-12-6-3-5-11(9-12)17-15(21)13-7-4-8-23-13/h3-10H,1-2H3,(H,17,21)(H2,18,19,20,22)
InChIKeyQTMFHJRZWCJXNK-UHFFFAOYSA-N
MW347.47 g/mol
LogP3.47
Rot. Bonds4

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

N-[3-(2-methylpropanoylcarbamothioylamino)phenyl]thiophene-2-carboxamide (PubChem CID 17099700) has the molecular formula C16H17N3O2S2 and a molecular weight of 347.47 g/mol. Its IUPAC name is N-[3-(2-methylpropanoylcarbamothioylamino)phenyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-(2-methylpropanoylcarbamothioylamino)phenyl]thiophene-2-carboxamide
PubChem CID17099700
Molecular FormulaC16H17N3O2S2
Molecular Weight347.47 g/mol
Exact Mass347.08
IUPAC NameN-[3-(2-methylpropanoylcarbamothioylamino)phenyl]thiophene-2-carboxamide
SMILESCC(C)C(=O)NC(=S)Nc1cccc(NC(=O)c2cccs2)c1
InChIInChI=1S/C16H17N3O2S2/c1-10(2)14(20)19-16(22)18-12-6-3-5-11(9-12)17-15(21)13-7-4-8-23-13/h3-10H,1-2H3,(H,17,21)(H2,18,19,20,22)
InChIKeyQTMFHJRZWCJXNK-UHFFFAOYSA-N
XLogP3.47
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.47
LogP ≤ 53.47
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-[3-[[(2S)-2-methylbutanoyl]amino]phenyl]thiophene-2-carboxamide
CID 7268815
N-[(3-bromophenyl)carbamothioyl]thiophene-2-carboxamide
CID 17099615
N-(phenylcarbamothioyl)thiophene-2-carboxamide
CID 817333
2-methyl-N-[[3-(propanoylamino)phenyl]carbamothioyl]propanamide
CID 17099676
N-[4-[2-(2,4-dichlorophenoxy)propanoylcarbamothioylamino]phenyl]thiophene-2-carboxamide
CID 4204410
N-[[3-(difluoromethylsulfanyl)phenyl]carbamothioyl]thiophene-2-carboxamide
CID 3581206
N-[[3-(tert-butylcarbamoyl)phenyl]carbamothioyl]thiophene-2-carboxamide
CID 28639659
N-[(3-nitrophenyl)carbamothioyl]thiophene-2-carboxamide
CID 739011
N-(3-carbamothioylphenyl)thiophene-2-carboxamide
CID 24696686
N-[(2,6-diethylphenyl)carbamothioyl]thiophene-2-carboxamide
CID 19187822
N-[4-[[4-(2-methylpropanoylamino)phenyl]carbamoyl]phenyl]thiophene-2-carboxamide
CID 42122098
1-(3-methoxyphenyl)-3-(thiophene-2-carbonylamino)thiourea
CID 8000996

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-methylpropanoylcarbamothioylamino)phenyl]thiophene-2-carboxamide?
The IUPAC name of N-[3-(2-methylpropanoylcarbamothioylamino)phenyl]thiophene-2-carboxamide (CID 17099700) is N-[3-(2-methylpropanoylcarbamothioylamino)phenyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[3-(2-methylpropanoylcarbamothioylamino)phenyl]thiophene-2-carboxamide?
The canonical SMILES for N-[3-(2-methylpropanoylcarbamothioylamino)phenyl]thiophene-2-carboxamide is CC(C)C(=O)NC(=S)Nc1cccc(NC(=O)c2cccs2)c1.
What is the InChIKey of N-[3-(2-methylpropanoylcarbamothioylamino)phenyl]thiophene-2-carboxamide?
The InChIKey is QTMFHJRZWCJXNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2S2/c1-10(2)14(20)19-16(22)18-12-6-3-5-11(9-12)17-15(21)13-7-4-8-23-13/h3-10H,1-2H3,(H,17,21)(H2,18,19,20,22).
What are the key properties of N-[3-(2-methylpropanoylcarbamothioylamino)phenyl]thiophene-2-carboxamide?
N-[3-(2-methylpropanoylcarbamothioylamino)phenyl]thiophene-2-carboxamide has a molecular weight of 347.47 g/mol, XLogP of 3.47, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-methylpropanoylcarbamothioylamino)phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 17099700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).