3-(3-chlorophenyl)-1-methyl-1-(2,2,2-trichloro-1-diethoxyphosphinothioylsulfanylethyl)urea

C14H19Cl4N2O3PS2 — CID 57042782

IUPAC3-(3-chlorophenyl)-1-methyl-1-(2,2,2-trichloro-1-diethoxyphosphinothioylsulfanylethyl)urea
SMILESCCOP(=S)(OCC)SC(N(C)C(=O)Nc1cccc(Cl)c1)C(Cl)(Cl)Cl
InChIInChI=1S/C14H19Cl4N2O3PS2/c1-4-22-24(25,23-5-2)26-12(14(16,17)18)20(3)13(21)19-11-8-6-7-10(15)9-11/h6-9,12H,4-5H2,1-3H3,(H,19,21)
InChIKeyKZDDJBVHJMCYFM-UHFFFAOYSA-N
MW500.24 g/mol
LogP6.53
Rot. Bonds8

About 3-(3-chlorophenyl)-1-methyl-1-(2,2,2-trichloro-1-diethoxyphosphinothioylsulfanylethyl)urea

3-(3-chlorophenyl)-1-methyl-1-(2,2,2-trichloro-1-diethoxyphosphinothioylsulfanylethyl)urea (PubChem CID 57042782) has the molecular formula C14H19Cl4N2O3PS2 and a molecular weight of 500.24 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-1-methyl-1-(2,2,2-trichloro-1-diethoxyphosphinothioylsulfanylethyl)urea.

Molecular Properties

Compound Name3-(3-chlorophenyl)-1-methyl-1-(2,2,2-trichloro-1-diethoxyphosphinothioylsulfanylethyl)urea
PubChem CID57042782
Molecular FormulaC14H19Cl4N2O3PS2
Molecular Weight500.24 g/mol
Exact Mass497.93
IUPAC Name3-(3-chlorophenyl)-1-methyl-1-(2,2,2-trichloro-1-diethoxyphosphinothioylsulfanylethyl)urea
SMILESCCOP(=S)(OCC)SC(N(C)C(=O)Nc1cccc(Cl)c1)C(Cl)(Cl)Cl
InChIInChI=1S/C14H19Cl4N2O3PS2/c1-4-22-24(25,23-5-2)26-12(14(16,17)18)20(3)13(21)19-11-8-6-7-10(15)9-11/h6-9,12H,4-5H2,1-3H3,(H,19,21)
InChIKeyKZDDJBVHJMCYFM-UHFFFAOYSA-N
XLogP6.53
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.24
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

3-(3,4-dichlorophenyl)-1-methyl-1-(2,2,2-trichloro-1-ethylsulfanylethyl)urea
CID 12906047
1,1-bis[(2S)-butan-2-yl]-3-(3-chlorophenyl)urea
CID 40636276
1-(3-chlorophenyl)-3-[diethoxyphosphoryl(phenyl)methyl]urea
CID 4037249
ethyl (3-chlorophenyl)carbamothioylsulfanylformate
CID 3032749
N-(3-chlorophenyl)-2-ethylsulfanylbenzamide
CID 4631179
ethyl N-[(3-chlorophenyl)carbamoyl]-N'-(dimethylcarbamoyl)-N-propan-2-ylcarbamimidothioate
CID 54504793
methyl N-[(1S)-2,2,2-trichloro-1-[(3-chlorophenyl)carbamothioylamino]ethyl]carbamate
CID 2308955
3-(3-chlorophenyl)-1,1-dimethylthiourea
CID 3667583
ethyl 2-[(3-chlorophenyl)carbamoyl]-3,3-dimethylbutanoate
CID 116537666
N-(3-chlorophenyl)-2-methylbutanamide
CID 4636150
ethyl 2-(3-chloroanilino)prop-2-enoate
CID 150837034
tert-butyl N-[(2S)-1-[(3-chlorophenyl)carbamoyl-methylamino]propan-2-yl]carbamate
CID 110315268

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-1-methyl-1-(2,2,2-trichloro-1-diethoxyphosphinothioylsulfanylethyl)urea?
The IUPAC name of 3-(3-chlorophenyl)-1-methyl-1-(2,2,2-trichloro-1-diethoxyphosphinothioylsulfanylethyl)urea (CID 57042782) is 3-(3-chlorophenyl)-1-methyl-1-(2,2,2-trichloro-1-diethoxyphosphinothioylsulfanylethyl)urea.
What is the SMILES notation for 3-(3-chlorophenyl)-1-methyl-1-(2,2,2-trichloro-1-diethoxyphosphinothioylsulfanylethyl)urea?
The canonical SMILES for 3-(3-chlorophenyl)-1-methyl-1-(2,2,2-trichloro-1-diethoxyphosphinothioylsulfanylethyl)urea is CCOP(=S)(OCC)SC(N(C)C(=O)Nc1cccc(Cl)c1)C(Cl)(Cl)Cl.
What is the InChIKey of 3-(3-chlorophenyl)-1-methyl-1-(2,2,2-trichloro-1-diethoxyphosphinothioylsulfanylethyl)urea?
The InChIKey is KZDDJBVHJMCYFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19Cl4N2O3PS2/c1-4-22-24(25,23-5-2)26-12(14(16,17)18)20(3)13(21)19-11-8-6-7-10(15)9-11/h6-9,12H,4-5H2,1-3H3,(H,19,21).
What are the key properties of 3-(3-chlorophenyl)-1-methyl-1-(2,2,2-trichloro-1-diethoxyphosphinothioylsulfanylethyl)urea?
3-(3-chlorophenyl)-1-methyl-1-(2,2,2-trichloro-1-diethoxyphosphinothioylsulfanylethyl)urea has a molecular weight of 500.24 g/mol, XLogP of 6.53, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-1-methyl-1-(2,2,2-trichloro-1-diethoxyphosphinothioylsulfanylethyl)urea is sourced from PubChem (CID 57042782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).