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

C17H19N3O2S2 — CID 4936533

IUPACN-[[2-(tert-butylcarbamoyl)phenyl]carbamothioyl]thiophene-2-carboxamide
SMILESCC(C)(C)NC(=O)c1ccccc1NC(=S)NC(=O)c1cccs1
InChIInChI=1S/C17H19N3O2S2/c1-17(2,3)20-14(21)11-7-4-5-8-12(11)18-16(23)19-15(22)13-9-6-10-24-13/h4-10H,1-3H3,(H,20,21)(H2,18,19,22,23)
InChIKeyCGRZBCURERGITM-UHFFFAOYSA-N
MW361.49 g/mol
LogP3.40
Rot. Bonds3

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

N-[[2-(tert-butylcarbamoyl)phenyl]carbamothioyl]thiophene-2-carboxamide (PubChem CID 4936533) has the molecular formula C17H19N3O2S2 and a molecular weight of 361.49 g/mol. Its IUPAC name is N-[[2-(tert-butylcarbamoyl)phenyl]carbamothioyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[[2-(tert-butylcarbamoyl)phenyl]carbamothioyl]thiophene-2-carboxamide
PubChem CID4936533
Molecular FormulaC17H19N3O2S2
Molecular Weight361.49 g/mol
Exact Mass361.09
IUPAC NameN-[[2-(tert-butylcarbamoyl)phenyl]carbamothioyl]thiophene-2-carboxamide
SMILESCC(C)(C)NC(=O)c1ccccc1NC(=S)NC(=O)c1cccs1
InChIInChI=1S/C17H19N3O2S2/c1-17(2,3)20-14(21)11-7-4-5-8-12(11)18-16(23)19-15(22)13-9-6-10-24-13/h4-10H,1-3H3,(H,20,21)(H2,18,19,22,23)
InChIKeyCGRZBCURERGITM-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

2-(acetylcarbamothioylamino)-N-tert-butylbenzamide
CID 4936592
N-[[2-(1-phenylethylcarbamoyl)phenyl]carbamothioyl]thiophene-2-carboxamide
CID 4935194
N-[[2-(2-methoxyethylcarbamoyl)phenyl]carbamothioyl]thiophene-2-carboxamide
CID 17150440
methyl 4-[[2-(tert-butylcarbamoyl)phenyl]carbamothioylcarbamoyl]benzoate
CID 17178571
N-[[3-(tert-butylcarbamoyl)phenyl]carbamothioyl]thiophene-2-carboxamide
CID 28639659
N-tert-butyl-2-[(2-ethoxybenzoyl)carbamothioylamino]benzamide
CID 4926914
N-[[2-(morpholine-4-carbonyl)phenyl]carbamothioyl]thiophene-2-carboxamide
CID 4933178
N-(phenylcarbamothioyl)thiophene-2-carboxamide
CID 817333
N-[2-(tert-butylcarbamoyl)phenyl]-1-(thiophene-2-carbonyl)piperidine-4-carboxamide
CID 17224213
N-[(3-chloro-2-methylphenyl)carbamothioyl]thiophene-2-carboxamide
CID 739014
N-tert-butyl-2-[[2-(4-methoxyphenyl)acetyl]carbamothioylamino]benzamide
CID 4936541
N-[(5-chloro-2-methylphenyl)carbamothioyl]thiophene-2-carboxamide
CID 4937653

Frequently Asked Questions

What is the IUPAC name of N-[[2-(tert-butylcarbamoyl)phenyl]carbamothioyl]thiophene-2-carboxamide?
The IUPAC name of N-[[2-(tert-butylcarbamoyl)phenyl]carbamothioyl]thiophene-2-carboxamide (CID 4936533) is N-[[2-(tert-butylcarbamoyl)phenyl]carbamothioyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[[2-(tert-butylcarbamoyl)phenyl]carbamothioyl]thiophene-2-carboxamide?
The canonical SMILES for N-[[2-(tert-butylcarbamoyl)phenyl]carbamothioyl]thiophene-2-carboxamide is CC(C)(C)NC(=O)c1ccccc1NC(=S)NC(=O)c1cccs1.
What is the InChIKey of N-[[2-(tert-butylcarbamoyl)phenyl]carbamothioyl]thiophene-2-carboxamide?
The InChIKey is CGRZBCURERGITM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O2S2/c1-17(2,3)20-14(21)11-7-4-5-8-12(11)18-16(23)19-15(22)13-9-6-10-24-13/h4-10H,1-3H3,(H,20,21)(H2,18,19,22,23).
What are the key properties of N-[[2-(tert-butylcarbamoyl)phenyl]carbamothioyl]thiophene-2-carboxamide?
N-[[2-(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-[[2-(tert-butylcarbamoyl)phenyl]carbamothioyl]thiophene-2-carboxamide is sourced from PubChem (CID 4936533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).