N-[(5-chloro-2-methyl-4-nitrophenyl)carbamothioyl]-3-phenylmethoxybenzamide

C22H18ClN3O4S — CID 17104828

IUPACN-[(5-chloro-2-methyl-4-nitrophenyl)carbamothioyl]-3-phenylmethoxybenzamide
SMILESCc1cc([N+](=O)[O-])c(Cl)cc1NC(=S)NC(=O)c1cccc(OCc2ccccc2)c1
InChIInChI=1S/C22H18ClN3O4S/c1-14-10-20(26(28)29)18(23)12-19(14)24-22(31)25-21(27)16-8-5-9-17(11-16)30-13-15-6-3-2-4-7-15/h2-12H,13H2,1H3,(H2,24,25,27,31)
InChIKeyCHPMUBZXTSIOMZ-UHFFFAOYSA-N
MW455.92 g/mol
LogP5.26
Rot. Bonds6

About N-[(5-chloro-2-methyl-4-nitrophenyl)carbamothioyl]-3-phenylmethoxybenzamide

N-[(5-chloro-2-methyl-4-nitrophenyl)carbamothioyl]-3-phenylmethoxybenzamide (PubChem CID 17104828) has the molecular formula C22H18ClN3O4S and a molecular weight of 455.92 g/mol. Its IUPAC name is N-[(5-chloro-2-methyl-4-nitrophenyl)carbamothioyl]-3-phenylmethoxybenzamide.

Molecular Properties

Compound NameN-[(5-chloro-2-methyl-4-nitrophenyl)carbamothioyl]-3-phenylmethoxybenzamide
PubChem CID17104828
Molecular FormulaC22H18ClN3O4S
Molecular Weight455.92 g/mol
Exact Mass455.07
IUPAC NameN-[(5-chloro-2-methyl-4-nitrophenyl)carbamothioyl]-3-phenylmethoxybenzamide
SMILESCc1cc([N+](=O)[O-])c(Cl)cc1NC(=S)NC(=O)c1cccc(OCc2ccccc2)c1
InChIInChI=1S/C22H18ClN3O4S/c1-14-10-20(26(28)29)18(23)12-19(14)24-22(31)25-21(27)16-8-5-9-17(11-16)30-13-15-6-3-2-4-7-15/h2-12H,13H2,1H3,(H2,24,25,27,31)
InChIKeyCHPMUBZXTSIOMZ-UHFFFAOYSA-N
XLogP5.26
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.92
LogP ≤ 55.26
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

N-[(2-methyl-4-nitrophenyl)carbamothioyl]-3-phenylmethoxybenzamide
CID 22777619
N-[(4-methoxy-2-nitrophenyl)carbamothioyl]-3-phenylmethoxybenzamide
CID 2978529
N-[(2,3-dimethyl-6-nitrophenyl)carbamothioyl]-3-phenylmethoxybenzamide
CID 22780319
N-[(2-methoxy-5-nitrophenyl)carbamothioyl]-3-phenylmethoxybenzamide
CID 22780703
N-[(5-chloro-2-methyl-4-nitrophenyl)carbamothioyl]-4-methyl-3-nitrobenzamide
CID 22775384
N-[(4-bromo-2-chlorophenyl)carbamothioyl]-3-phenylmethoxybenzamide
CID 17115492
N-[(2-methyl-3-nitrophenyl)carbamothioyl]-4-phenylmethoxybenzamide
CID 22777618
N-[(5-chloro-2-methyl-4-nitrophenyl)carbamothioyl]-4-iodobenzamide
CID 17115404
N-(2-nitrophenyl)-3-phenylmethoxybenzamide
CID 23854961
N-[(3-chloro-4-fluorophenyl)carbamothioyl]-3-phenylmethoxybenzamide
CID 1258743
methyl 4-[(3-phenylmethoxybenzoyl)carbamothioylamino]benzoate
CID 22777368
N-[(4,5-dimethyl-2-nitrophenyl)carbamothioyl]benzamide
CID 2940908

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-2-methyl-4-nitrophenyl)carbamothioyl]-3-phenylmethoxybenzamide?
The IUPAC name of N-[(5-chloro-2-methyl-4-nitrophenyl)carbamothioyl]-3-phenylmethoxybenzamide (CID 17104828) is N-[(5-chloro-2-methyl-4-nitrophenyl)carbamothioyl]-3-phenylmethoxybenzamide.
What is the SMILES notation for N-[(5-chloro-2-methyl-4-nitrophenyl)carbamothioyl]-3-phenylmethoxybenzamide?
The canonical SMILES for N-[(5-chloro-2-methyl-4-nitrophenyl)carbamothioyl]-3-phenylmethoxybenzamide is Cc1cc([N+](=O)[O-])c(Cl)cc1NC(=S)NC(=O)c1cccc(OCc2ccccc2)c1.
What is the InChIKey of N-[(5-chloro-2-methyl-4-nitrophenyl)carbamothioyl]-3-phenylmethoxybenzamide?
The InChIKey is CHPMUBZXTSIOMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN3O4S/c1-14-10-20(26(28)29)18(23)12-19(14)24-22(31)25-21(27)16-8-5-9-17(11-16)30-13-15-6-3-2-4-7-15/h2-12H,13H2,1H3,(H2,24,25,27,31).
What are the key properties of N-[(5-chloro-2-methyl-4-nitrophenyl)carbamothioyl]-3-phenylmethoxybenzamide?
N-[(5-chloro-2-methyl-4-nitrophenyl)carbamothioyl]-3-phenylmethoxybenzamide has a molecular weight of 455.92 g/mol, XLogP of 5.26, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-2-methyl-4-nitrophenyl)carbamothioyl]-3-phenylmethoxybenzamide is sourced from PubChem (CID 17104828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).