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

C13H17N3O3S — CID 1259130

IUPAC2,2-dimethyl-N-[(2-methyl-3-nitrophenyl)carbamothioyl]propanamide
SMILESCc1c(NC(=S)NC(=O)C(C)(C)C)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H17N3O3S/c1-8-9(6-5-7-10(8)16(18)19)14-12(20)15-11(17)13(2,3)4/h5-7H,1-4H3,(H2,14,15,17,20)
InChIKeyRZTQSQOMANMZAY-UHFFFAOYSA-N
MW295.36 g/mol
LogP2.76
Rot. Bonds2

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

2,2-dimethyl-N-[(2-methyl-3-nitrophenyl)carbamothioyl]propanamide (PubChem CID 1259130) has the molecular formula C13H17N3O3S and a molecular weight of 295.36 g/mol. Its IUPAC name is 2,2-dimethyl-N-[(2-methyl-3-nitrophenyl)carbamothioyl]propanamide.

Molecular Properties

Compound Name2,2-dimethyl-N-[(2-methyl-3-nitrophenyl)carbamothioyl]propanamide
PubChem CID1259130
Molecular FormulaC13H17N3O3S
Molecular Weight295.36 g/mol
Exact Mass295.10
IUPAC Name2,2-dimethyl-N-[(2-methyl-3-nitrophenyl)carbamothioyl]propanamide
SMILESCc1c(NC(=S)NC(=O)C(C)(C)C)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H17N3O3S/c1-8-9(6-5-7-10(8)16(18)19)14-12(20)15-11(17)13(2,3)4/h5-7H,1-4H3,(H2,14,15,17,20)
InChIKeyRZTQSQOMANMZAY-UHFFFAOYSA-N
XLogP2.76
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 52.76
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
1-(3-Nitrophenyl)-3-o-tolylurea
CID 19165610
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
N-(2-methyl-3-nitrophenyl)-N'-[2-(trifluoromethyl)phenyl]thiourea
CID 1297073
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

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N-[(2-methyl-3-nitrophenyl)carbamothioyl]propanamide?
The IUPAC name of 2,2-dimethyl-N-[(2-methyl-3-nitrophenyl)carbamothioyl]propanamide (CID 1259130) is 2,2-dimethyl-N-[(2-methyl-3-nitrophenyl)carbamothioyl]propanamide.
What is the SMILES notation for 2,2-dimethyl-N-[(2-methyl-3-nitrophenyl)carbamothioyl]propanamide?
The canonical SMILES for 2,2-dimethyl-N-[(2-methyl-3-nitrophenyl)carbamothioyl]propanamide is Cc1c(NC(=S)NC(=O)C(C)(C)C)cccc1[N+](=O)[O-].
What is the InChIKey of 2,2-dimethyl-N-[(2-methyl-3-nitrophenyl)carbamothioyl]propanamide?
The InChIKey is RZTQSQOMANMZAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3S/c1-8-9(6-5-7-10(8)16(18)19)14-12(20)15-11(17)13(2,3)4/h5-7H,1-4H3,(H2,14,15,17,20).
What are the key properties of 2,2-dimethyl-N-[(2-methyl-3-nitrophenyl)carbamothioyl]propanamide?
2,2-dimethyl-N-[(2-methyl-3-nitrophenyl)carbamothioyl]propanamide has a molecular weight of 295.36 g/mol, XLogP of 2.76, 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-[(2-methyl-3-nitrophenyl)carbamothioyl]propanamide is sourced from PubChem (CID 1259130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).