1-(4-chlorophenyl)-3-diethoxyphosphorylthiourea

C11H16ClN2O3PS — CID 14867421

IUPAC1-(4-chlorophenyl)-3-diethoxyphosphorylthiourea
SMILESCCOP(=O)(NC(=S)Nc1ccc(Cl)cc1)OCC
InChIInChI=1S/C11H16ClN2O3PS/c1-3-16-18(15,17-4-2)14-11(19)13-10-7-5-9(12)6-8-10/h5-8H,3-4H2,1-2H3,(H2,13,14,15,19)
InChIKeyVGPKDWWDLKEEKF-UHFFFAOYSA-N
MW322.75 g/mol
LogP3.81
Rot. Bonds6

About 1-(4-chlorophenyl)-3-diethoxyphosphorylthiourea

1-(4-chlorophenyl)-3-diethoxyphosphorylthiourea (PubChem CID 14867421) has the molecular formula C11H16ClN2O3PS and a molecular weight of 322.75 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-diethoxyphosphorylthiourea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-diethoxyphosphorylthiourea
PubChem CID14867421
Molecular FormulaC11H16ClN2O3PS
Molecular Weight322.75 g/mol
Exact Mass322.03
IUPAC Name1-(4-chlorophenyl)-3-diethoxyphosphorylthiourea
SMILESCCOP(=O)(NC(=S)Nc1ccc(Cl)cc1)OCC
InChIInChI=1S/C11H16ClN2O3PS/c1-3-16-18(15,17-4-2)14-11(19)13-10-7-5-9(12)6-8-10/h5-8H,3-4H2,1-2H3,(H2,13,14,15,19)
InChIKeyVGPKDWWDLKEEKF-UHFFFAOYSA-N
XLogP3.81
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.75
LogP ≤ 53.81
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)thiourea
CID 11726317
methyl 3-bis[(4-chlorophenyl)carbamothioylamino]phosphoryl-2-methylpropanoate
CID 3998033
1-(4-chlorophenyl)-3-(2-diethoxyphosphorylpropan-2-yl)urea
CID 10066373
1-(4-chlorophenyl)-3-pentan-3-ylthiourea
CID 8669297
2,4-dichloro-N-[(4-ethoxyphenyl)carbamothioyl]benzamide
CID 1340247
4-[(4-chlorobenzoyl)carbamothioylamino]-N,N-diethylbenzamide
CID 17197077
[4-chloro-2-[(4-chlorophenyl)carbamoyl]phenyl] diethyl phosphate
CID 73334324
1-diethoxyphosphoryl-N-(4-fluorophenyl)methanethioamide
CID 138971382
1-(aminomethyl)-3-(4-chlorophenyl)thiourea
CID 57365425
1-(4-chlorophenyl)-3-[(2R)-1-hydroxybutan-2-yl]thiourea
CID 7303154
1-(4-chlorophenyl)-3-[(3-ethoxynaphthalene-2-carbonyl)amino]thiourea
CID 142738438
1-(4-bromophenyl)-3-[4-[(4-chlorophenyl)carbamothioylamino]phenyl]thiourea
CID 18982691

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-diethoxyphosphorylthiourea?
The IUPAC name of 1-(4-chlorophenyl)-3-diethoxyphosphorylthiourea (CID 14867421) is 1-(4-chlorophenyl)-3-diethoxyphosphorylthiourea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-diethoxyphosphorylthiourea?
The canonical SMILES for 1-(4-chlorophenyl)-3-diethoxyphosphorylthiourea is CCOP(=O)(NC(=S)Nc1ccc(Cl)cc1)OCC.
What is the InChIKey of 1-(4-chlorophenyl)-3-diethoxyphosphorylthiourea?
The InChIKey is VGPKDWWDLKEEKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClN2O3PS/c1-3-16-18(15,17-4-2)14-11(19)13-10-7-5-9(12)6-8-10/h5-8H,3-4H2,1-2H3,(H2,13,14,15,19).
What are the key properties of 1-(4-chlorophenyl)-3-diethoxyphosphorylthiourea?
1-(4-chlorophenyl)-3-diethoxyphosphorylthiourea has a molecular weight of 322.75 g/mol, XLogP of 3.81, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-diethoxyphosphorylthiourea is sourced from PubChem (CID 14867421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).