3,3-dimethyl-N-[(2-nitrophenyl)carbamothioyl]butanamide

C13H17N3O3S — CID 2963651

IUPAC3,3-dimethyl-N-[(2-nitrophenyl)carbamothioyl]butanamide
SMILESCC(C)(C)CC(=O)NC(=S)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H17N3O3S/c1-13(2,3)8-11(17)15-12(20)14-9-6-4-5-7-10(9)16(18)19/h4-7H,8H2,1-3H3,(H2,14,15,17,20)
InChIKeyJISRUGVRCQQNCK-UHFFFAOYSA-N
MW295.36 g/mol
LogP2.84
Rot. Bonds3

About 3,3-dimethyl-N-[(2-nitrophenyl)carbamothioyl]butanamide

3,3-dimethyl-N-[(2-nitrophenyl)carbamothioyl]butanamide (PubChem CID 2963651) has the molecular formula C13H17N3O3S and a molecular weight of 295.36 g/mol. Its IUPAC name is 3,3-dimethyl-N-[(2-nitrophenyl)carbamothioyl]butanamide.

Molecular Properties

Compound Name3,3-dimethyl-N-[(2-nitrophenyl)carbamothioyl]butanamide
PubChem CID2963651
Molecular FormulaC13H17N3O3S
Molecular Weight295.36 g/mol
Exact Mass295.10
IUPAC Name3,3-dimethyl-N-[(2-nitrophenyl)carbamothioyl]butanamide
SMILESCC(C)(C)CC(=O)NC(=S)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C13H17N3O3S/c1-13(2,3)8-11(17)15-12(20)14-9-6-4-5-7-10(9)16(18)19/h4-7H,8H2,1-3H3,(H2,14,15,17,20)
InChIKeyJISRUGVRCQQNCK-UHFFFAOYSA-N
XLogP2.84
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 52.84
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

2,2-dimethyl-N-[(2-methyl-3-nitrophenyl)carbamothioyl]propanamide
CID 1259130
N-{[(2-nitrophenyl)amino]carbonothioyl}-3-phenylpropanamide
CID 2962067
N-{[(3-nitrophenyl)amino]carbonothioyl}acetamide
CID 971317
3,3-dimethyl-N-{[(2-methyl-5-nitrophenyl)amino]carbonothioyl}butanamide
CID 734553
N-[(4-nitrophenyl)carbamothioyl]pentanamide
CID 4925672
2(1H)-Pyrimidinethione, 3,4-dihydro-1-(o-nitrophenyl)-4,4,6-trimethyl-
CID 3039319
N-[(3-nitrophenyl)carbamothioyl]pentanamide
CID 4925654
N-[(2,4-dinitrophenyl)carbamothioyl]pentanamide
CID 145972188
2,2-dimethyl-N-{[(3-nitrophenyl)amino]thioxomethyl}propanamide
CID 732167
3,3-dimethyl-N-(2-nitrophenyl)butanamide
CID 2923174
2,2-dimethyl-N-{[(2-nitrophenyl)amino]thioxomethyl}propanamide
CID 2787615
N-[4-[(2-nitrophenyl)carbamothioylamino]phenyl]acetamide
CID 15954804

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-N-[(2-nitrophenyl)carbamothioyl]butanamide?
The IUPAC name of 3,3-dimethyl-N-[(2-nitrophenyl)carbamothioyl]butanamide (CID 2963651) is 3,3-dimethyl-N-[(2-nitrophenyl)carbamothioyl]butanamide.
What is the SMILES notation for 3,3-dimethyl-N-[(2-nitrophenyl)carbamothioyl]butanamide?
The canonical SMILES for 3,3-dimethyl-N-[(2-nitrophenyl)carbamothioyl]butanamide is CC(C)(C)CC(=O)NC(=S)Nc1ccccc1[N+](=O)[O-].
What is the InChIKey of 3,3-dimethyl-N-[(2-nitrophenyl)carbamothioyl]butanamide?
The InChIKey is JISRUGVRCQQNCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3S/c1-13(2,3)8-11(17)15-12(20)14-9-6-4-5-7-10(9)16(18)19/h4-7H,8H2,1-3H3,(H2,14,15,17,20).
What are the key properties of 3,3-dimethyl-N-[(2-nitrophenyl)carbamothioyl]butanamide?
3,3-dimethyl-N-[(2-nitrophenyl)carbamothioyl]butanamide has a molecular weight of 295.36 g/mol, XLogP of 2.84, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-N-[(2-nitrophenyl)carbamothioyl]butanamide is sourced from PubChem (CID 2963651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).