1-(4-chlorophenyl)-3-(2-diethoxyphosphorylpropan-2-yl)thiourea

C14H22ClN2O3PS — CID 11726317

IUPAC1-(4-chlorophenyl)-3-(2-diethoxyphosphorylpropan-2-yl)thiourea
SMILESCCOP(=O)(OCC)C(C)(C)NC(=S)Nc1ccc(Cl)cc1
InChIInChI=1S/C14H22ClN2O3PS/c1-5-19-21(18,20-6-2)14(3,4)17-13(22)16-12-9-7-11(15)8-10-12/h7-10H,5-6H2,1-4H3,(H2,16,17,22)
InChIKeyNAXCOUPCDWRREV-UHFFFAOYSA-N
MW364.84 g/mol
LogP4.63
Rot. Bonds7

About 1-(4-chlorophenyl)-3-(2-diethoxyphosphorylpropan-2-yl)thiourea

1-(4-chlorophenyl)-3-(2-diethoxyphosphorylpropan-2-yl)thiourea (PubChem CID 11726317) has the molecular formula C14H22ClN2O3PS and a molecular weight of 364.84 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-(2-diethoxyphosphorylpropan-2-yl)thiourea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-(2-diethoxyphosphorylpropan-2-yl)thiourea
PubChem CID11726317
Molecular FormulaC14H22ClN2O3PS
Molecular Weight364.84 g/mol
Exact Mass364.08
IUPAC Name1-(4-chlorophenyl)-3-(2-diethoxyphosphorylpropan-2-yl)thiourea
SMILESCCOP(=O)(OCC)C(C)(C)NC(=S)Nc1ccc(Cl)cc1
InChIInChI=1S/C14H22ClN2O3PS/c1-5-19-21(18,20-6-2)14(3,4)17-13(22)16-12-9-7-11(15)8-10-12/h7-10H,5-6H2,1-4H3,(H2,16,17,22)
InChIKeyNAXCOUPCDWRREV-UHFFFAOYSA-N
XLogP4.63
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.84
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-chlorophenyl)-3-(2-diethoxyphosphorylpropan-2-yl)urea
CID 10066373
1-(4-chlorophenyl)-3-diethoxyphosphorylthiourea
CID 14867421
1-(3,5-dichlorophenyl)-3-(2-diethoxyphosphorylpropan-2-yl)urea
CID 547585
1-(2-diethoxyphosphorylpropan-2-yl)-3-phenylurea
CID 10470871
1-tert-butyl-3-[4-(4-chlorophenoxy)phenyl]thiourea
CID 134097370
1-(4-chlorophenyl)-3-pentan-3-ylthiourea
CID 8669297
(1S)-1-(4-chlorophenyl)-1-diethoxyphosphoryl-N-diphenylphosphorylethanamine
CID 135031831
N-(4-chlorophenyl)-2,2-dimethylbutanamide
CID 842553
(1R)-1-(4-chlorophenyl)-1-diethoxyphosphorylethanamine
CID 74762983
1-diethoxyphosphoryl-N-(4-fluorophenyl)methanethioamide
CID 138971382
1-[[2-(4-tert-butylphenoxy)acetyl]amino]-3-(4-chlorophenyl)thiourea
CID 8626127
1-(4-chlorophenyl)-3-[(2R)-1-hydroxybutan-2-yl]thiourea
CID 7303154

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-(2-diethoxyphosphorylpropan-2-yl)thiourea?
The IUPAC name of 1-(4-chlorophenyl)-3-(2-diethoxyphosphorylpropan-2-yl)thiourea (CID 11726317) is 1-(4-chlorophenyl)-3-(2-diethoxyphosphorylpropan-2-yl)thiourea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-(2-diethoxyphosphorylpropan-2-yl)thiourea?
The canonical SMILES for 1-(4-chlorophenyl)-3-(2-diethoxyphosphorylpropan-2-yl)thiourea is CCOP(=O)(OCC)C(C)(C)NC(=S)Nc1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-3-(2-diethoxyphosphorylpropan-2-yl)thiourea?
The InChIKey is NAXCOUPCDWRREV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClN2O3PS/c1-5-19-21(18,20-6-2)14(3,4)17-13(22)16-12-9-7-11(15)8-10-12/h7-10H,5-6H2,1-4H3,(H2,16,17,22).
What are the key properties of 1-(4-chlorophenyl)-3-(2-diethoxyphosphorylpropan-2-yl)thiourea?
1-(4-chlorophenyl)-3-(2-diethoxyphosphorylpropan-2-yl)thiourea has a molecular weight of 364.84 g/mol, XLogP of 4.63, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-(2-diethoxyphosphorylpropan-2-yl)thiourea is sourced from PubChem (CID 11726317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).