3,3-dimethyl-N-[(2-methyl-5-nitrophenyl)carbamothioyl]butanamide

C14H19N3O3S — CID 734553

IUPAC3,3-dimethyl-N-[(2-methyl-5-nitrophenyl)carbamothioyl]butanamide
SMILESCc1ccc([N+](=O)[O-])cc1NC(=S)NC(=O)CC(C)(C)C
InChIInChI=1S/C14H19N3O3S/c1-9-5-6-10(17(19)20)7-11(9)15-13(21)16-12(18)8-14(2,3)4/h5-7H,8H2,1-4H3,(H2,15,16,18,21)
InChIKeyJNZPJZAPPJGBLH-UHFFFAOYSA-N
MW309.39 g/mol
LogP3.15
Rot. Bonds3

About 3,3-dimethyl-N-[(2-methyl-5-nitrophenyl)carbamothioyl]butanamide

3,3-dimethyl-N-[(2-methyl-5-nitrophenyl)carbamothioyl]butanamide (PubChem CID 734553) has the molecular formula C14H19N3O3S and a molecular weight of 309.39 g/mol. Its IUPAC name is 3,3-dimethyl-N-[(2-methyl-5-nitrophenyl)carbamothioyl]butanamide.

Molecular Properties

Compound Name3,3-dimethyl-N-[(2-methyl-5-nitrophenyl)carbamothioyl]butanamide
PubChem CID734553
Molecular FormulaC14H19N3O3S
Molecular Weight309.39 g/mol
Exact Mass309.11
IUPAC Name3,3-dimethyl-N-[(2-methyl-5-nitrophenyl)carbamothioyl]butanamide
SMILESCc1ccc([N+](=O)[O-])cc1NC(=S)NC(=O)CC(C)(C)C
InChIInChI=1S/C14H19N3O3S/c1-9-5-6-10(17(19)20)7-11(9)15-13(21)16-12(18)8-14(2,3)4/h5-7H,8H2,1-4H3,(H2,15,16,18,21)
InChIKeyJNZPJZAPPJGBLH-UHFFFAOYSA-N
XLogP3.15
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 53.15
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-[(3-nitrophenyl)carbamothioyl]cyclohexanecarboxamide
CID 968985
N-[(2-methyl-4-nitrophenyl)carbamothioyl]acetamide
CID 2964163
N-(2-methylphenyl)-N'-(3-nitrophenyl)thiourea
CID 977071
N-(4-Methyl-3-nitrophenyl)acetamide
CID 73133
N-[(3-nitroanilino)-sulfanylidenemethyl]benzamide
CID 708498
N-(4-methyl-3-nitrophenyl)-N'-phenylurea
CID 840542
2,2-dimethyl-N-{[(2-methyl-5-nitrophenyl)amino]carbonothioyl}propanamide
CID 732170
2,2-dimethyl-N-[(2-methyl-3-nitrophenyl)carbamothioyl]propanamide
CID 1259130
1-Butyl-3-(2-methyl-5-nitrophenyl)thiourea
CID 2346110
3,3-dimethyl-N-{[(2-nitrophenyl)amino]carbonothioyl}butanamide
CID 2963651
N-[(3-nitrophenyl)carbamothioyl]cyclopentanecarboxamide
CID 935278
N-{[(3-nitrophenyl)amino]carbonothioyl}acetamide
CID 971317

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-N-[(2-methyl-5-nitrophenyl)carbamothioyl]butanamide?
The IUPAC name of 3,3-dimethyl-N-[(2-methyl-5-nitrophenyl)carbamothioyl]butanamide (CID 734553) is 3,3-dimethyl-N-[(2-methyl-5-nitrophenyl)carbamothioyl]butanamide.
What is the SMILES notation for 3,3-dimethyl-N-[(2-methyl-5-nitrophenyl)carbamothioyl]butanamide?
The canonical SMILES for 3,3-dimethyl-N-[(2-methyl-5-nitrophenyl)carbamothioyl]butanamide is Cc1ccc([N+](=O)[O-])cc1NC(=S)NC(=O)CC(C)(C)C.
What is the InChIKey of 3,3-dimethyl-N-[(2-methyl-5-nitrophenyl)carbamothioyl]butanamide?
The InChIKey is JNZPJZAPPJGBLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3S/c1-9-5-6-10(17(19)20)7-11(9)15-13(21)16-12(18)8-14(2,3)4/h5-7H,8H2,1-4H3,(H2,15,16,18,21).
What are the key properties of 3,3-dimethyl-N-[(2-methyl-5-nitrophenyl)carbamothioyl]butanamide?
3,3-dimethyl-N-[(2-methyl-5-nitrophenyl)carbamothioyl]butanamide has a molecular weight of 309.39 g/mol, XLogP of 3.15, 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-methyl-5-nitrophenyl)carbamothioyl]butanamide is sourced from PubChem (CID 734553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).