N-[(2-methyl-4-nitrophenyl)carbamothioyl]-2,2-diphenylacetamide

C22H19N3O3S — CID 2904107

IUPACN-[(2-methyl-4-nitrophenyl)carbamothioyl]-2,2-diphenylacetamide
SMILESCc1cc([N+](=O)[O-])ccc1NC(=S)NC(=O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H19N3O3S/c1-15-14-18(25(27)28)12-13-19(15)23-22(29)24-21(26)20(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-14,20H,1H3,(H2,23,24,26,29)
InChIKeyMCNFUIAAIRZXOT-UHFFFAOYSA-N
MW405.48 g/mol
LogP4.55
Rot. Bonds5

About N-[(2-methyl-4-nitrophenyl)carbamothioyl]-2,2-diphenylacetamide

N-[(2-methyl-4-nitrophenyl)carbamothioyl]-2,2-diphenylacetamide (PubChem CID 2904107) has the molecular formula C22H19N3O3S and a molecular weight of 405.48 g/mol. Its IUPAC name is N-[(2-methyl-4-nitrophenyl)carbamothioyl]-2,2-diphenylacetamide.

Molecular Properties

Compound NameN-[(2-methyl-4-nitrophenyl)carbamothioyl]-2,2-diphenylacetamide
PubChem CID2904107
Molecular FormulaC22H19N3O3S
Molecular Weight405.48 g/mol
Exact Mass405.11
IUPAC NameN-[(2-methyl-4-nitrophenyl)carbamothioyl]-2,2-diphenylacetamide
SMILESCc1cc([N+](=O)[O-])ccc1NC(=S)NC(=O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H19N3O3S/c1-15-14-18(25(27)28)12-13-19(15)23-22(29)24-21(26)20(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-14,20H,1H3,(H2,23,24,26,29)
InChIKeyMCNFUIAAIRZXOT-UHFFFAOYSA-N
XLogP4.55
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 54.55
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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Frequently Asked Questions

What is the IUPAC name of N-[(2-methyl-4-nitrophenyl)carbamothioyl]-2,2-diphenylacetamide?
The IUPAC name of N-[(2-methyl-4-nitrophenyl)carbamothioyl]-2,2-diphenylacetamide (CID 2904107) is N-[(2-methyl-4-nitrophenyl)carbamothioyl]-2,2-diphenylacetamide.
What is the SMILES notation for N-[(2-methyl-4-nitrophenyl)carbamothioyl]-2,2-diphenylacetamide?
The canonical SMILES for N-[(2-methyl-4-nitrophenyl)carbamothioyl]-2,2-diphenylacetamide is Cc1cc([N+](=O)[O-])ccc1NC(=S)NC(=O)C(c1ccccc1)c1ccccc1.
What is the InChIKey of N-[(2-methyl-4-nitrophenyl)carbamothioyl]-2,2-diphenylacetamide?
The InChIKey is MCNFUIAAIRZXOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O3S/c1-15-14-18(25(27)28)12-13-19(15)23-22(29)24-21(26)20(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-14,20H,1H3,(H2,23,24,26,29).
What are the key properties of N-[(2-methyl-4-nitrophenyl)carbamothioyl]-2,2-diphenylacetamide?
N-[(2-methyl-4-nitrophenyl)carbamothioyl]-2,2-diphenylacetamide has a molecular weight of 405.48 g/mol, XLogP of 4.55, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methyl-4-nitrophenyl)carbamothioyl]-2,2-diphenylacetamide is sourced from PubChem (CID 2904107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).