1-diethoxyphosphinothioyl-3-(C-methyl-N-phenylmethoxycarbonimidoyl)urea

C14H22N3O4PS — CID 135448703

IUPAC1-diethoxyphosphinothioyl-3-(C-methyl-N-phenylmethoxycarbonimidoyl)urea
SMILESCCOP(=S)(NC(=O)NC(C)=NOCc1ccccc1)OCC
InChIInChI=1S/C14H22N3O4PS/c1-4-20-22(23,21-5-2)17-14(18)15-12(3)16-19-11-13-9-7-6-8-10-13/h6-10H,4-5,11H2,1-3H3,(H2,15,16,17,18,23)
InChIKeyVPVDKIKSHMMXHN-UHFFFAOYSA-N
MW359.39 g/mol
LogP3.13
Rot. Bonds8

About 1-diethoxyphosphinothioyl-3-(C-methyl-N-phenylmethoxycarbonimidoyl)urea

1-diethoxyphosphinothioyl-3-(C-methyl-N-phenylmethoxycarbonimidoyl)urea (PubChem CID 135448703) has the molecular formula C14H22N3O4PS and a molecular weight of 359.39 g/mol. Its IUPAC name is 1-diethoxyphosphinothioyl-3-(C-methyl-N-phenylmethoxycarbonimidoyl)urea.

Molecular Properties

Compound Name1-diethoxyphosphinothioyl-3-(C-methyl-N-phenylmethoxycarbonimidoyl)urea
PubChem CID135448703
Molecular FormulaC14H22N3O4PS
Molecular Weight359.39 g/mol
Exact Mass359.11
IUPAC Name1-diethoxyphosphinothioyl-3-(C-methyl-N-phenylmethoxycarbonimidoyl)urea
SMILESCCOP(=S)(NC(=O)NC(C)=NOCc1ccccc1)OCC
InChIInChI=1S/C14H22N3O4PS/c1-4-20-22(23,21-5-2)17-14(18)15-12(3)16-19-11-13-9-7-6-8-10-13/h6-10H,4-5,11H2,1-3H3,(H2,15,16,17,18,23)
InChIKeyVPVDKIKSHMMXHN-UHFFFAOYSA-N
XLogP3.13
TPSA81.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

N-diethoxyphosphinothioylbenzamide
CID 131847254
(2E)-2-phenylmethoxyiminopropanamide
CID 6108919
methyl N-[(E)-C-ethyl-N-phenylmethoxycarbonimidoyl]carbamate
CID 135478845
diethoxyphosphoryl (E)-N-phenylmethoxybenzenecarboximidate
CID 134865341
methyl (2Z)-3-oxo-2-phenylmethoxyiminobutanoate
CID 10868261
ethyl (E)-3-amino-2-[(Z)-C-methyl-N-phenylmethoxycarbonimidoyl]but-2-enoate
CID 59166619
(E)-3-methyl-N-phenylmethoxybutan-2-imine
CID 89386199
(Z)-3-diethoxyphosphoryl-N-phenylmethoxypropan-1-imine
CID 102508862
(Z)-2-methyl-N-phenylmethoxypentan-3-imine
CID 155206279
1-(4-ethoxyphenyl)-N-phenylmethoxyethanimine
CID 141463783
1-phenyl-1-N,3-N-bis(phenylmethoxy)butane-1,3-diimine
CID 87328837
1-bis(phenylmethoxy)phosphorylethanone
CID 12524609

Frequently Asked Questions

What is the IUPAC name of 1-diethoxyphosphinothioyl-3-(C-methyl-N-phenylmethoxycarbonimidoyl)urea?
The IUPAC name of 1-diethoxyphosphinothioyl-3-(C-methyl-N-phenylmethoxycarbonimidoyl)urea (CID 135448703) is 1-diethoxyphosphinothioyl-3-(C-methyl-N-phenylmethoxycarbonimidoyl)urea.
What is the SMILES notation for 1-diethoxyphosphinothioyl-3-(C-methyl-N-phenylmethoxycarbonimidoyl)urea?
The canonical SMILES for 1-diethoxyphosphinothioyl-3-(C-methyl-N-phenylmethoxycarbonimidoyl)urea is CCOP(=S)(NC(=O)NC(C)=NOCc1ccccc1)OCC.
What is the InChIKey of 1-diethoxyphosphinothioyl-3-(C-methyl-N-phenylmethoxycarbonimidoyl)urea?
The InChIKey is VPVDKIKSHMMXHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N3O4PS/c1-4-20-22(23,21-5-2)17-14(18)15-12(3)16-19-11-13-9-7-6-8-10-13/h6-10H,4-5,11H2,1-3H3,(H2,15,16,17,18,23).
What are the key properties of 1-diethoxyphosphinothioyl-3-(C-methyl-N-phenylmethoxycarbonimidoyl)urea?
1-diethoxyphosphinothioyl-3-(C-methyl-N-phenylmethoxycarbonimidoyl)urea has a molecular weight of 359.39 g/mol, XLogP of 3.13, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-diethoxyphosphinothioyl-3-(C-methyl-N-phenylmethoxycarbonimidoyl)urea is sourced from PubChem (CID 135448703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).