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

C17H19N3O2S2 — CID 28639659

IUPACN-[[3-(tert-butylcarbamoyl)phenyl]carbamothioyl]thiophene-2-carboxamide
SMILESCC(C)(C)NC(=O)c1cccc(NC(=S)NC(=O)c2cccs2)c1
InChIInChI=1S/C17H19N3O2S2/c1-17(2,3)20-14(21)11-6-4-7-12(10-11)18-16(23)19-15(22)13-8-5-9-24-13/h4-10H,1-3H3,(H,20,21)(H2,18,19,22,23)
InChIKeyZSGILGUXXYWMCQ-UHFFFAOYSA-N
MW361.49 g/mol
LogP3.40
Rot. Bonds3

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

N-[[3-(tert-butylcarbamoyl)phenyl]carbamothioyl]thiophene-2-carboxamide (PubChem CID 28639659) has the molecular formula C17H19N3O2S2 and a molecular weight of 361.49 g/mol. Its IUPAC name is N-[[3-(tert-butylcarbamoyl)phenyl]carbamothioyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[[3-(tert-butylcarbamoyl)phenyl]carbamothioyl]thiophene-2-carboxamide
PubChem CID28639659
Molecular FormulaC17H19N3O2S2
Molecular Weight361.49 g/mol
Exact Mass361.09
IUPAC NameN-[[3-(tert-butylcarbamoyl)phenyl]carbamothioyl]thiophene-2-carboxamide
SMILESCC(C)(C)NC(=O)c1cccc(NC(=S)NC(=O)c2cccs2)c1
InChIInChI=1S/C17H19N3O2S2/c1-17(2,3)20-14(21)11-6-4-7-12(10-11)18-16(23)19-15(22)13-8-5-9-24-13/h4-10H,1-3H3,(H,20,21)(H2,18,19,22,23)
InChIKeyZSGILGUXXYWMCQ-UHFFFAOYSA-N
XLogP3.40
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 53.40
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-tert-butyl-3-(2,2-dimethylpropanoylcarbamothioylamino)benzamide
CID 28639697
N-[(3-bromophenyl)carbamothioyl]thiophene-2-carboxamide
CID 17099615
N-[3-[(1-amino-2-methylpropan-2-yl)carbamoyl]phenyl]thiophene-2-carboxamide;hydrochloride
CID 119524473
N-(phenylcarbamothioyl)thiophene-2-carboxamide
CID 817333
N-[[2-(tert-butylcarbamoyl)phenyl]carbamothioyl]thiophene-2-carboxamide
CID 4936533
N-tert-butyl-3-(cyclohexanecarbonylcarbamothioylamino)benzamide
CID 28639674
1-N,4-N-bis[3-(tert-butylcarbamoyl)phenyl]benzene-1,4-dicarboxamide
CID 28639773
N-[(3-nitrophenyl)carbamothioyl]thiophene-2-carboxamide
CID 739011
N-[3-(2-methylpropanoylcarbamothioylamino)phenyl]thiophene-2-carboxamide
CID 17099700
N-(3-carbamothioylphenyl)thiophene-2-carboxamide
CID 24696686
N-[[3-[[(2R)-oxolan-2-yl]methylcarbamoyl]phenyl]carbamothioyl]thiophene-2-carboxamide
CID 42579611
N-tert-butyl-3-(prop-2-enylcarbamothioylamino)benzamide
CID 28639567

Frequently Asked Questions

What is the IUPAC name of N-[[3-(tert-butylcarbamoyl)phenyl]carbamothioyl]thiophene-2-carboxamide?
The IUPAC name of N-[[3-(tert-butylcarbamoyl)phenyl]carbamothioyl]thiophene-2-carboxamide (CID 28639659) is N-[[3-(tert-butylcarbamoyl)phenyl]carbamothioyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[[3-(tert-butylcarbamoyl)phenyl]carbamothioyl]thiophene-2-carboxamide?
The canonical SMILES for N-[[3-(tert-butylcarbamoyl)phenyl]carbamothioyl]thiophene-2-carboxamide is CC(C)(C)NC(=O)c1cccc(NC(=S)NC(=O)c2cccs2)c1.
What is the InChIKey of N-[[3-(tert-butylcarbamoyl)phenyl]carbamothioyl]thiophene-2-carboxamide?
The InChIKey is ZSGILGUXXYWMCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O2S2/c1-17(2,3)20-14(21)11-6-4-7-12(10-11)18-16(23)19-15(22)13-8-5-9-24-13/h4-10H,1-3H3,(H,20,21)(H2,18,19,22,23).
What are the key properties of N-[[3-(tert-butylcarbamoyl)phenyl]carbamothioyl]thiophene-2-carboxamide?
N-[[3-(tert-butylcarbamoyl)phenyl]carbamothioyl]thiophene-2-carboxamide has a molecular weight of 361.49 g/mol, XLogP of 3.40, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(tert-butylcarbamoyl)phenyl]carbamothioyl]thiophene-2-carboxamide is sourced from PubChem (CID 28639659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).