N-[(2-methyl-4-nitrophenyl)carbamothioyl]-4-propan-2-yloxybenzamide

C18H19N3O4S — CID 2898707

IUPACN-[(2-methyl-4-nitrophenyl)carbamothioyl]-4-propan-2-yloxybenzamide
SMILESCc1cc([N+](=O)[O-])ccc1NC(=S)NC(=O)c1ccc(OC(C)C)cc1
InChIInChI=1S/C18H19N3O4S/c1-11(2)25-15-7-4-13(5-8-15)17(22)20-18(26)19-16-9-6-14(21(23)24)10-12(16)3/h4-11H,1-3H3,(H2,19,20,22,26)
InChIKeyCHDXRLCHZRBUMQ-UHFFFAOYSA-N
MW373.43 g/mol
LogP3.82
Rot. Bonds5

About N-[(2-methyl-4-nitrophenyl)carbamothioyl]-4-propan-2-yloxybenzamide

N-[(2-methyl-4-nitrophenyl)carbamothioyl]-4-propan-2-yloxybenzamide (PubChem CID 2898707) has the molecular formula C18H19N3O4S and a molecular weight of 373.43 g/mol. Its IUPAC name is N-[(2-methyl-4-nitrophenyl)carbamothioyl]-4-propan-2-yloxybenzamide.

Molecular Properties

Compound NameN-[(2-methyl-4-nitrophenyl)carbamothioyl]-4-propan-2-yloxybenzamide
PubChem CID2898707
Molecular FormulaC18H19N3O4S
Molecular Weight373.43 g/mol
Exact Mass373.11
IUPAC NameN-[(2-methyl-4-nitrophenyl)carbamothioyl]-4-propan-2-yloxybenzamide
SMILESCc1cc([N+](=O)[O-])ccc1NC(=S)NC(=O)c1ccc(OC(C)C)cc1
InChIInChI=1S/C18H19N3O4S/c1-11(2)25-15-7-4-13(5-8-15)17(22)20-18(26)19-16-9-6-14(21(23)24)10-12(16)3/h4-11H,1-3H3,(H2,19,20,22,26)
InChIKeyCHDXRLCHZRBUMQ-UHFFFAOYSA-N
XLogP3.82
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

4-butan-2-yloxy-N-[(2-methyl-5-nitrophenyl)carbamothioyl]benzamide
CID 17141502
N-[(2-hydroxy-4-nitrophenyl)carbamothioyl]-3-propan-2-yloxybenzamide
CID 17142648
3-fluoro-N-[(2-methyl-4-nitrophenyl)carbamothioyl]benzamide
CID 2897736
N-[(2,4-dichlorophenyl)carbamothioyl]-4-propan-2-yloxybenzamide
CID 1339065
N-[(2-hydroxy-5-methylphenyl)carbamothioyl]-4-propan-2-yloxybenzamide
CID 7325857
N-[(2-chloro-4-nitrophenyl)carbamothioyl]-4-methylbenzamide
CID 2897777
4-butan-2-yloxy-N-[(2,4-dimethylphenyl)carbamothioyl]benzamide
CID 17141485
N-[(2,6-dimethylphenyl)carbamothioyl]-4-propan-2-yloxybenzamide
CID 823867
N-[(2-methyl-4-nitrophenyl)carbamothioyl]-3-phenylmethoxybenzamide
CID 22777619
[4-[(2-methyl-4-propan-2-yloxyphenyl)carbamoyl]phenyl] 3-nitrobenzenesulfonate
CID 55887041
4-butoxy-N-[(2-methoxy-4-nitrophenyl)carbamothioyl]benzamide
CID 2899922
N-[(2-chloro-5-nitrophenyl)carbamothioyl]-4-methylbenzamide
CID 801902

Frequently Asked Questions

What is the IUPAC name of N-[(2-methyl-4-nitrophenyl)carbamothioyl]-4-propan-2-yloxybenzamide?
The IUPAC name of N-[(2-methyl-4-nitrophenyl)carbamothioyl]-4-propan-2-yloxybenzamide (CID 2898707) is N-[(2-methyl-4-nitrophenyl)carbamothioyl]-4-propan-2-yloxybenzamide.
What is the SMILES notation for N-[(2-methyl-4-nitrophenyl)carbamothioyl]-4-propan-2-yloxybenzamide?
The canonical SMILES for N-[(2-methyl-4-nitrophenyl)carbamothioyl]-4-propan-2-yloxybenzamide is Cc1cc([N+](=O)[O-])ccc1NC(=S)NC(=O)c1ccc(OC(C)C)cc1.
What is the InChIKey of N-[(2-methyl-4-nitrophenyl)carbamothioyl]-4-propan-2-yloxybenzamide?
The InChIKey is CHDXRLCHZRBUMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O4S/c1-11(2)25-15-7-4-13(5-8-15)17(22)20-18(26)19-16-9-6-14(21(23)24)10-12(16)3/h4-11H,1-3H3,(H2,19,20,22,26).
What are the key properties of N-[(2-methyl-4-nitrophenyl)carbamothioyl]-4-propan-2-yloxybenzamide?
N-[(2-methyl-4-nitrophenyl)carbamothioyl]-4-propan-2-yloxybenzamide has a molecular weight of 373.43 g/mol, XLogP of 3.82, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methyl-4-nitrophenyl)carbamothioyl]-4-propan-2-yloxybenzamide is sourced from PubChem (CID 2898707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).