N-[(2-methyl-3-nitrophenyl)carbamothioyl]-2-phenylacetamide

C16H15N3O3S — CID 916526

IUPACN-[(2-methyl-3-nitrophenyl)carbamothioyl]-2-phenylacetamide
SMILESCc1c(NC(=S)NC(=O)Cc2ccccc2)cccc1[N+](=O)[O-]
InChIInChI=1S/C16H15N3O3S/c1-11-13(8-5-9-14(11)19(21)22)17-16(23)18-15(20)10-12-6-3-2-4-7-12/h2-9H,10H2,1H3,(H2,17,18,20,23)
InChIKeyHZRUDJYFAHWTCN-UHFFFAOYSA-N
MW329.38 g/mol
LogP2.96
Rot. Bonds4

About N-[(2-methyl-3-nitrophenyl)carbamothioyl]-2-phenylacetamide

N-[(2-methyl-3-nitrophenyl)carbamothioyl]-2-phenylacetamide (PubChem CID 916526) has the molecular formula C16H15N3O3S and a molecular weight of 329.38 g/mol. Its IUPAC name is N-[(2-methyl-3-nitrophenyl)carbamothioyl]-2-phenylacetamide.

Molecular Properties

Compound NameN-[(2-methyl-3-nitrophenyl)carbamothioyl]-2-phenylacetamide
PubChem CID916526
Molecular FormulaC16H15N3O3S
Molecular Weight329.38 g/mol
Exact Mass329.08
IUPAC NameN-[(2-methyl-3-nitrophenyl)carbamothioyl]-2-phenylacetamide
SMILESCc1c(NC(=S)NC(=O)Cc2ccccc2)cccc1[N+](=O)[O-]
InChIInChI=1S/C16H15N3O3S/c1-11-13(8-5-9-14(11)19(21)22)17-16(23)18-15(20)10-12-6-3-2-4-7-12/h2-9H,10H2,1H3,(H2,17,18,20,23)
InChIKeyHZRUDJYFAHWTCN-UHFFFAOYSA-N
XLogP2.96
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 52.96
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-(4-chlorophenyl)-N-[(2-nitrophenyl)carbamothioyl]acetamide
CID 2893881
N-[(2-methyl-3-nitrophenyl)carbamothioyl]-4-phenylmethoxybenzamide
CID 22777618
2-(2-chlorophenoxy)-N-[(2-methyl-3-nitrophenyl)carbamothioyl]acetamide
CID 5209582
N-[(2-methyl-3-nitrophenyl)carbamothioyl]-2-naphthalen-1-yloxyacetamide
CID 3390976
[2-(2-methyl-3-nitroanilino)-2-oxoethyl] 2-[(2-phenylacetyl)amino]benzoate
CID 30475432
(E)-N-[(2-methyl-3-nitrophenyl)carbamothioyl]-3-(5-phenylfuran-2-yl)prop-2-enamide
CID 17099085
4-tert-butyl-N-[(2-methyl-3-nitrophenyl)carbamothioyl]benzamide
CID 3385860
2-benzylsulfonyl-N-(2-methyl-3-nitrophenyl)acetamide
CID 2162828
2-anilino-N-(2-methyl-3-nitrophenyl)acetamide
CID 60646897
(2-methyl-3-nitrophenyl)urea
CID 22416531
3-fluoro-N-[(2-methyl-3-nitrophenyl)carbamothioyl]benzamide
CID 17099522
tert-butyl N-[2-[(2-methyl-3-nitrophenyl)carbamothioylamino]ethyl]carbamate
CID 84555359

Frequently Asked Questions

What is the IUPAC name of N-[(2-methyl-3-nitrophenyl)carbamothioyl]-2-phenylacetamide?
The IUPAC name of N-[(2-methyl-3-nitrophenyl)carbamothioyl]-2-phenylacetamide (CID 916526) is N-[(2-methyl-3-nitrophenyl)carbamothioyl]-2-phenylacetamide.
What is the SMILES notation for N-[(2-methyl-3-nitrophenyl)carbamothioyl]-2-phenylacetamide?
The canonical SMILES for N-[(2-methyl-3-nitrophenyl)carbamothioyl]-2-phenylacetamide is Cc1c(NC(=S)NC(=O)Cc2ccccc2)cccc1[N+](=O)[O-].
What is the InChIKey of N-[(2-methyl-3-nitrophenyl)carbamothioyl]-2-phenylacetamide?
The InChIKey is HZRUDJYFAHWTCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O3S/c1-11-13(8-5-9-14(11)19(21)22)17-16(23)18-15(20)10-12-6-3-2-4-7-12/h2-9H,10H2,1H3,(H2,17,18,20,23).
What are the key properties of N-[(2-methyl-3-nitrophenyl)carbamothioyl]-2-phenylacetamide?
N-[(2-methyl-3-nitrophenyl)carbamothioyl]-2-phenylacetamide has a molecular weight of 329.38 g/mol, XLogP of 2.96, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methyl-3-nitrophenyl)carbamothioyl]-2-phenylacetamide is sourced from PubChem (CID 916526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).