methyl 3-bis[(4-chlorophenyl)carbamothioylamino]phosphoryl-2-methylpropanoate

C19H21Cl2N4O3PS2 — CID 3998033

IUPACmethyl 3-bis[(4-chlorophenyl)carbamothioylamino]phosphoryl-2-methylpropanoate
SMILESCOC(=O)C(C)CP(=O)(NC(=S)Nc1ccc(Cl)cc1)NC(=S)Nc1ccc(Cl)cc1
InChIInChI=1S/C19H21Cl2N4O3PS2/c1-12(17(26)28-2)11-29(27,24-18(30)22-15-7-3-13(20)4-8-15)25-19(31)23-16-9-5-14(21)6-10-16/h3-10,12H,11H2,1-2H3,(H4,22,23,24,25,27,30,31)
InChIKeyWIFPJVRIMDJSOP-UHFFFAOYSA-N
MW519.42 g/mol
LogP5.27
Rot. Bonds7

About methyl 3-bis[(4-chlorophenyl)carbamothioylamino]phosphoryl-2-methylpropanoate

methyl 3-bis[(4-chlorophenyl)carbamothioylamino]phosphoryl-2-methylpropanoate (PubChem CID 3998033) has the molecular formula C19H21Cl2N4O3PS2 and a molecular weight of 519.42 g/mol. Its IUPAC name is methyl 3-bis[(4-chlorophenyl)carbamothioylamino]phosphoryl-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-bis[(4-chlorophenyl)carbamothioylamino]phosphoryl-2-methylpropanoate
PubChem CID3998033
Molecular FormulaC19H21Cl2N4O3PS2
Molecular Weight519.42 g/mol
Exact Mass518.02
IUPAC Namemethyl 3-bis[(4-chlorophenyl)carbamothioylamino]phosphoryl-2-methylpropanoate
SMILESCOC(=O)C(C)CP(=O)(NC(=S)Nc1ccc(Cl)cc1)NC(=S)Nc1ccc(Cl)cc1
InChIInChI=1S/C19H21Cl2N4O3PS2/c1-12(17(26)28-2)11-29(27,24-18(30)22-15-7-3-13(20)4-8-15)25-19(31)23-16-9-5-14(21)6-10-16/h3-10,12H,11H2,1-2H3,(H4,22,23,24,25,27,30,31)
InChIKeyWIFPJVRIMDJSOP-UHFFFAOYSA-N
XLogP5.27
TPSA91.49 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.42
LogP ≤ 55.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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-diethoxyphosphorylthiourea
CID 14867421
1-(3-amino-2-methyl-3-sulfanylidenepropyl)-3-(4-chlorophenyl)urea
CID 55102669
4-amino-N-(4-chlorophenyl)-2-methyl-4-sulfanylidenebutanamide
CID 82120627
4-[(4-chlorobenzoyl)carbamothioylamino]-N,N-diethylbenzamide
CID 17197077
methyl (2S)-3-(4-chlorophenyl)-2-methylpropanoate
CID 40999700
2-[(4-chlorophenyl)carbamothioylamino]propanoic acid
CID 87649515
1-(aminomethyl)-3-(4-chlorophenyl)thiourea
CID 57365425
methyl 3-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-2-methylpropanoate
CID 81351963
methyl 3-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-methylpropanoate
CID 81354159
methyl (2S)-2-(4-chloroanilino)propanoate
CID 18442844
methyl 3-(4-chlorophenoxy)-2-methylpropanoate
CID 43537622
methyl 2-[(4-chlorophenyl)carbamoylamino]-3-methylbutanoate
CID 3992896

Frequently Asked Questions

What is the IUPAC name of methyl 3-bis[(4-chlorophenyl)carbamothioylamino]phosphoryl-2-methylpropanoate?
The IUPAC name of methyl 3-bis[(4-chlorophenyl)carbamothioylamino]phosphoryl-2-methylpropanoate (CID 3998033) is methyl 3-bis[(4-chlorophenyl)carbamothioylamino]phosphoryl-2-methylpropanoate.
What is the SMILES notation for methyl 3-bis[(4-chlorophenyl)carbamothioylamino]phosphoryl-2-methylpropanoate?
The canonical SMILES for methyl 3-bis[(4-chlorophenyl)carbamothioylamino]phosphoryl-2-methylpropanoate is COC(=O)C(C)CP(=O)(NC(=S)Nc1ccc(Cl)cc1)NC(=S)Nc1ccc(Cl)cc1.
What is the InChIKey of methyl 3-bis[(4-chlorophenyl)carbamothioylamino]phosphoryl-2-methylpropanoate?
The InChIKey is WIFPJVRIMDJSOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21Cl2N4O3PS2/c1-12(17(26)28-2)11-29(27,24-18(30)22-15-7-3-13(20)4-8-15)25-19(31)23-16-9-5-14(21)6-10-16/h3-10,12H,11H2,1-2H3,(H4,22,23,24,25,27,30,31).
What are the key properties of methyl 3-bis[(4-chlorophenyl)carbamothioylamino]phosphoryl-2-methylpropanoate?
methyl 3-bis[(4-chlorophenyl)carbamothioylamino]phosphoryl-2-methylpropanoate has a molecular weight of 519.42 g/mol, XLogP of 5.27, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bis[(4-chlorophenyl)carbamothioylamino]phosphoryl-2-methylpropanoate is sourced from PubChem (CID 3998033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).