2,2-dimethyl-N-[(4-nitrophenyl)carbamothioyl]propanamide

C12H15N3O3S — CID 2983548

IUPAC2,2-dimethyl-N-[(4-nitrophenyl)carbamothioyl]propanamide
SMILESCC(C)(C)C(=O)NC(=S)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H15N3O3S/c1-12(2,3)10(16)14-11(19)13-8-4-6-9(7-5-8)15(17)18/h4-7H,1-3H3,(H2,13,14,16,19)
InChIKeyAVELMUARCLUJGO-UHFFFAOYSA-N
MW281.34 g/mol
LogP2.45
Rot. Bonds2

About 2,2-dimethyl-N-[(4-nitrophenyl)carbamothioyl]propanamide

2,2-dimethyl-N-[(4-nitrophenyl)carbamothioyl]propanamide (PubChem CID 2983548) has the molecular formula C12H15N3O3S and a molecular weight of 281.34 g/mol. Its IUPAC name is 2,2-dimethyl-N-[(4-nitrophenyl)carbamothioyl]propanamide.

Molecular Properties

Compound Name2,2-dimethyl-N-[(4-nitrophenyl)carbamothioyl]propanamide
PubChem CID2983548
Molecular FormulaC12H15N3O3S
Molecular Weight281.34 g/mol
Exact Mass281.08
IUPAC Name2,2-dimethyl-N-[(4-nitrophenyl)carbamothioyl]propanamide
SMILESCC(C)(C)C(=O)NC(=S)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H15N3O3S/c1-12(2,3)10(16)14-11(19)13-8-4-6-9(7-5-8)15(17)18/h4-7H,1-3H3,(H2,13,14,16,19)
InChIKeyAVELMUARCLUJGO-UHFFFAOYSA-N
XLogP2.45
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.34
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-hydroxy-5-nitrophenyl)carbamothioyl]-2,2-dimethylpropanamide
CID 17100127
1-methyl-3-(4-nitrophenyl)thiourea
CID 2957676
N-[(4-nitrophenyl)carbamothioyl]butanamide
CID 3383116
4-(2,2-dimethylpropanoylamino)-N-(4-nitrophenyl)benzamide
CID 2866891
tert-butyl 4-[(4-nitrobenzoyl)carbamothioylamino]benzoate
CID 139669943
1-(4-methoxyphenyl)-3-(4-nitrophenyl)thiourea
CID 13237599
tert-butyl N-[(4-nitrophenyl)carbamothioylamino]carbamate
CID 7987756
N-[(4-hydroxyphenyl)carbamothioyl]-4-nitrobenzamide
CID 3470805
N-[(4-nitrophenyl)carbamothioyl]cyclopentanecarboxamide
CID 4924453
N-[(4-nitrophenyl)carbamothioyl]cyclohexanecarboxamide
CID 3335172
N-[(4-chlorophenyl)carbamothioyl]-4-nitrobenzamide
CID 702118
N-[[4-(hydrazinecarbonyl)phenyl]carbamothioyl]-4-nitrobenzamide
CID 10043987

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N-[(4-nitrophenyl)carbamothioyl]propanamide?
The IUPAC name of 2,2-dimethyl-N-[(4-nitrophenyl)carbamothioyl]propanamide (CID 2983548) is 2,2-dimethyl-N-[(4-nitrophenyl)carbamothioyl]propanamide.
What is the SMILES notation for 2,2-dimethyl-N-[(4-nitrophenyl)carbamothioyl]propanamide?
The canonical SMILES for 2,2-dimethyl-N-[(4-nitrophenyl)carbamothioyl]propanamide is CC(C)(C)C(=O)NC(=S)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2,2-dimethyl-N-[(4-nitrophenyl)carbamothioyl]propanamide?
The InChIKey is AVELMUARCLUJGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3S/c1-12(2,3)10(16)14-11(19)13-8-4-6-9(7-5-8)15(17)18/h4-7H,1-3H3,(H2,13,14,16,19).
What are the key properties of 2,2-dimethyl-N-[(4-nitrophenyl)carbamothioyl]propanamide?
2,2-dimethyl-N-[(4-nitrophenyl)carbamothioyl]propanamide has a molecular weight of 281.34 g/mol, XLogP of 2.45, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N-[(4-nitrophenyl)carbamothioyl]propanamide is sourced from PubChem (CID 2983548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).