N-(3-tert-butylphenyl)-1-diphenylphosphorylmethanethioamide

C23H24NOPS — CID 2779949

IUPACN-(3-tert-butylphenyl)-1-diphenylphosphorylmethanethioamide
SMILESCC(C)(C)c1cccc(NC(=S)P(=O)(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C23H24NOPS/c1-23(2,3)18-11-10-12-19(17-18)24-22(27)26(25,20-13-6-4-7-14-20)21-15-8-5-9-16-21/h4-17H,1-3H3,(H,24,27)
InChIKeyIORFSCBGLAPGHZ-UHFFFAOYSA-N
MW393.49 g/mol
LogP5.70
Rot. Bonds4

About N-(3-tert-butylphenyl)-1-diphenylphosphorylmethanethioamide

N-(3-tert-butylphenyl)-1-diphenylphosphorylmethanethioamide (PubChem CID 2779949) has the molecular formula C23H24NOPS and a molecular weight of 393.49 g/mol. Its IUPAC name is N-(3-tert-butylphenyl)-1-diphenylphosphorylmethanethioamide.

Molecular Properties

Compound NameN-(3-tert-butylphenyl)-1-diphenylphosphorylmethanethioamide
PubChem CID2779949
Molecular FormulaC23H24NOPS
Molecular Weight393.49 g/mol
Exact Mass393.13
IUPAC NameN-(3-tert-butylphenyl)-1-diphenylphosphorylmethanethioamide
SMILESCC(C)(C)c1cccc(NC(=S)P(=O)(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C23H24NOPS/c1-23(2,3)18-11-10-12-19(17-18)24-22(27)26(25,20-13-6-4-7-14-20)21-15-8-5-9-16-21/h4-17H,1-3H3,(H,24,27)
InChIKeyIORFSCBGLAPGHZ-UHFFFAOYSA-N
XLogP5.70
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.49
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

O-methyl N-(3-tert-butylphenyl)carbamothioate
CID 4091377
N-(3-tert-butylphenyl)-2-tritiobenzamide
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1-N,3-N,5-N-tris(3-tert-butylphenyl)benzene-1,3,5-tricarboxamide
CID 67992144
4-tert-butyl-N-(3-tert-butylphenyl)benzamide
CID 170716267
3-tert-butyl-N-phenylaniline
CID 19803090
5-[(3-tert-butylphenyl)carbamoylamino]benzene-1,3-dicarboxylic acid
CID 70846934
N-(3-tert-butylphenyl)prop-2-enamide
CID 59788882
(E)-N-(3-tert-butylphenyl)pent-2-enamide
CID 142913235
N-[(3-benzamidophenyl)carbamothioyl]-4-tert-butylbenzamide
CID 1340575
4-(phenylcarbamothioylamino)-N-[3-(trifluoromethyl)phenyl]benzamide
CID 28639160
3-[(3-tert-butylphenyl)carbamoylamino]propanoic acid
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CID 59139856

Frequently Asked Questions

What is the IUPAC name of N-(3-tert-butylphenyl)-1-diphenylphosphorylmethanethioamide?
The IUPAC name of N-(3-tert-butylphenyl)-1-diphenylphosphorylmethanethioamide (CID 2779949) is N-(3-tert-butylphenyl)-1-diphenylphosphorylmethanethioamide.
What is the SMILES notation for N-(3-tert-butylphenyl)-1-diphenylphosphorylmethanethioamide?
The canonical SMILES for N-(3-tert-butylphenyl)-1-diphenylphosphorylmethanethioamide is CC(C)(C)c1cccc(NC(=S)P(=O)(c2ccccc2)c2ccccc2)c1.
What is the InChIKey of N-(3-tert-butylphenyl)-1-diphenylphosphorylmethanethioamide?
The InChIKey is IORFSCBGLAPGHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24NOPS/c1-23(2,3)18-11-10-12-19(17-18)24-22(27)26(25,20-13-6-4-7-14-20)21-15-8-5-9-16-21/h4-17H,1-3H3,(H,24,27).
What are the key properties of N-(3-tert-butylphenyl)-1-diphenylphosphorylmethanethioamide?
N-(3-tert-butylphenyl)-1-diphenylphosphorylmethanethioamide has a molecular weight of 393.49 g/mol, XLogP of 5.70, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-tert-butylphenyl)-1-diphenylphosphorylmethanethioamide is sourced from PubChem (CID 2779949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).