N-[[(hydroxyamino)-phenylmethylidene]carbamothioyl]-2,2-dimethylpropanamide

C13H17N3O2S — CID 27060178

IUPACN-[[(hydroxyamino)-phenylmethylidene]carbamothioyl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)NC(=S)N=C(NO)c1ccccc1
InChIInChI=1S/C13H17N3O2S/c1-13(2,3)11(17)15-12(19)14-10(16-18)9-7-5-4-6-8-9/h4-8,18H,1-3H3,(H2,14,15,16,17,19)
InChIKeyLQRDGTWLXVXTKN-UHFFFAOYSA-N
MW279.37 g/mol
LogP1.86
Rot. Bonds1

About N-[[(hydroxyamino)-phenylmethylidene]carbamothioyl]-2,2-dimethylpropanamide

N-[[(hydroxyamino)-phenylmethylidene]carbamothioyl]-2,2-dimethylpropanamide (PubChem CID 27060178) has the molecular formula C13H17N3O2S and a molecular weight of 279.37 g/mol. Its IUPAC name is N-[[(hydroxyamino)-phenylmethylidene]carbamothioyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[[(hydroxyamino)-phenylmethylidene]carbamothioyl]-2,2-dimethylpropanamide
PubChem CID27060178
Molecular FormulaC13H17N3O2S
Molecular Weight279.37 g/mol
Exact Mass279.10
IUPAC NameN-[[(hydroxyamino)-phenylmethylidene]carbamothioyl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)NC(=S)N=C(NO)c1ccccc1
InChIInChI=1S/C13H17N3O2S/c1-13(2,3)11(17)15-12(19)14-10(16-18)9-7-5-4-6-8-9/h4-8,18H,1-3H3,(H2,14,15,16,17,19)
InChIKeyLQRDGTWLXVXTKN-UHFFFAOYSA-N
XLogP1.86
TPSA73.72 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.37
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze N-[[(hydroxyamino)-phenylmethylidene]carbamothioyl]-2,2-dimethylpropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(N-tert-butyl-C-phenylcarbonimidoyl)-2,2-dimethylpropanamide
CID 11118811
N-[N-[3-[[(2,2-dimethylpropanoylamino)-phenylmethylidene]amino]propyl]-C-phenylcarbonimidoyl]-2,2-dimethylpropanamide
CID 53483743
1-[anilino(phenyl)methylidene]-3-phenylthiourea
CID 2853502
bis(2,2-dimethyl-N-(C-phenyl-N-propylcarbonimidoyl)propanamide);palladium(2+);dichloride
CID 173182151
bis(N-(N-butyl-C-phenylcarbonimidoyl)-2,2-dimethylpropanamide);dichloropalladium
CID 11433968
4,4-dimethyl-1-phenyl-3-sulfanylidenepentan-1-one
CID 21113703
1-benzamido-3-tert-butylthiourea
CID 2743091
N-tert-butyl-3-(2,2-dimethylpropanoylcarbamothioylamino)benzamide
CID 28639697
N-[[diethylamino(phenyl)methylidene]carbamothioyl]benzamide
CID 90791019
N-[(E)-1-(diethylamino)ethylidenecarbamothioyl]benzamide
CID 87663130
phenyl N-(N-tert-butyl-C-phenylcarbonimidoyl)carbamate
CID 23660943
N-(3,3-dimethyl-2-oxobutanoyl)benzamide
CID 132515762

Frequently Asked Questions

What is the IUPAC name of N-[[(hydroxyamino)-phenylmethylidene]carbamothioyl]-2,2-dimethylpropanamide?
The IUPAC name of N-[[(hydroxyamino)-phenylmethylidene]carbamothioyl]-2,2-dimethylpropanamide (CID 27060178) is N-[[(hydroxyamino)-phenylmethylidene]carbamothioyl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[[(hydroxyamino)-phenylmethylidene]carbamothioyl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[[(hydroxyamino)-phenylmethylidene]carbamothioyl]-2,2-dimethylpropanamide is CC(C)(C)C(=O)NC(=S)N=C(NO)c1ccccc1.
What is the InChIKey of N-[[(hydroxyamino)-phenylmethylidene]carbamothioyl]-2,2-dimethylpropanamide?
The InChIKey is LQRDGTWLXVXTKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2S/c1-13(2,3)11(17)15-12(19)14-10(16-18)9-7-5-4-6-8-9/h4-8,18H,1-3H3,(H2,14,15,16,17,19).
What are the key properties of N-[[(hydroxyamino)-phenylmethylidene]carbamothioyl]-2,2-dimethylpropanamide?
N-[[(hydroxyamino)-phenylmethylidene]carbamothioyl]-2,2-dimethylpropanamide has a molecular weight of 279.37 g/mol, XLogP of 1.86, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(hydroxyamino)-phenylmethylidene]carbamothioyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 27060178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).