1-[(4-cyanophenyl)methyl]-3-[ethoxy(ethylsulfanyl)phosphoryl]thiourea

C13H18N3O2PS2 — CID 88794062

IUPAC1-[(4-cyanophenyl)methyl]-3-[ethoxy(ethylsulfanyl)phosphoryl]thiourea
SMILESCCOP(=O)(NC(=S)NCc1ccc(C#N)cc1)SCC
InChIInChI=1S/C13H18N3O2PS2/c1-3-18-19(17,21-4-2)16-13(20)15-10-12-7-5-11(9-14)6-8-12/h5-8H,3-4,10H2,1-2H3,(H2,15,16,17,20)
InChIKeyXYDGNSVRYZJDDY-UHFFFAOYSA-N
MW343.41 g/mol
LogP3.42
Rot. Bonds7

About 1-[(4-cyanophenyl)methyl]-3-[ethoxy(ethylsulfanyl)phosphoryl]thiourea

1-[(4-cyanophenyl)methyl]-3-[ethoxy(ethylsulfanyl)phosphoryl]thiourea (PubChem CID 88794062) has the molecular formula C13H18N3O2PS2 and a molecular weight of 343.41 g/mol. Its IUPAC name is 1-[(4-cyanophenyl)methyl]-3-[ethoxy(ethylsulfanyl)phosphoryl]thiourea.

Molecular Properties

Compound Name1-[(4-cyanophenyl)methyl]-3-[ethoxy(ethylsulfanyl)phosphoryl]thiourea
PubChem CID88794062
Molecular FormulaC13H18N3O2PS2
Molecular Weight343.41 g/mol
Exact Mass343.06
IUPAC Name1-[(4-cyanophenyl)methyl]-3-[ethoxy(ethylsulfanyl)phosphoryl]thiourea
SMILESCCOP(=O)(NC(=S)NCc1ccc(C#N)cc1)SCC
InChIInChI=1S/C13H18N3O2PS2/c1-3-18-19(17,21-4-2)16-13(20)15-10-12-7-5-11(9-14)6-8-12/h5-8H,3-4,10H2,1-2H3,(H2,15,16,17,20)
InChIKeyXYDGNSVRYZJDDY-UHFFFAOYSA-N
XLogP3.42
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 53.42
H-Bond Donors ≤ 52
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

4-diethoxyphosphorylsulfanylbenzonitrile
CID 164685616
2-(4-cyanophenyl)-N-[(4-methylphenyl)methyl]acetamide
CID 62403486
4-diethoxyphosphorylbenzonitrile
CID 3613497
N-[(4-cyanophenyl)methyl]-1-methylpyrazole-4-carboxamide
CID 47161871
2-amino-N-[(4-cyanophenyl)methyl]acetamide
CID 60919000
N-[(4-cyanophenyl)methyl]-3-ethoxy-4-methoxybenzamide
CID 46587460
N-[(4-cyanophenyl)methyl]-5-(methylamino)pyridine-2-carboxamide
CID 104641090
1-[(4-cyanophenyl)methyl]-3-propan-2-ylurea
CID 47216081
2-(4-cyanophenyl)-N-(2-ethoxy-2-methylpropyl)acetamide
CID 114942410
2-(4-cyanophenoxy)-N-[(4-methylphenyl)methyl]acetamide
CID 8781293
2-amino-N-[(4-cyanophenyl)methyl]butanamide
CID 60918435
1-[(4-cyanophenyl)methyl]-3-(2-hydroxy-2-propylpentyl)urea
CID 111438165

Frequently Asked Questions

What is the IUPAC name of 1-[(4-cyanophenyl)methyl]-3-[ethoxy(ethylsulfanyl)phosphoryl]thiourea?
The IUPAC name of 1-[(4-cyanophenyl)methyl]-3-[ethoxy(ethylsulfanyl)phosphoryl]thiourea (CID 88794062) is 1-[(4-cyanophenyl)methyl]-3-[ethoxy(ethylsulfanyl)phosphoryl]thiourea.
What is the SMILES notation for 1-[(4-cyanophenyl)methyl]-3-[ethoxy(ethylsulfanyl)phosphoryl]thiourea?
The canonical SMILES for 1-[(4-cyanophenyl)methyl]-3-[ethoxy(ethylsulfanyl)phosphoryl]thiourea is CCOP(=O)(NC(=S)NCc1ccc(C#N)cc1)SCC.
What is the InChIKey of 1-[(4-cyanophenyl)methyl]-3-[ethoxy(ethylsulfanyl)phosphoryl]thiourea?
The InChIKey is XYDGNSVRYZJDDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N3O2PS2/c1-3-18-19(17,21-4-2)16-13(20)15-10-12-7-5-11(9-14)6-8-12/h5-8H,3-4,10H2,1-2H3,(H2,15,16,17,20).
What are the key properties of 1-[(4-cyanophenyl)methyl]-3-[ethoxy(ethylsulfanyl)phosphoryl]thiourea?
1-[(4-cyanophenyl)methyl]-3-[ethoxy(ethylsulfanyl)phosphoryl]thiourea has a molecular weight of 343.41 g/mol, XLogP of 3.42, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-cyanophenyl)methyl]-3-[ethoxy(ethylsulfanyl)phosphoryl]thiourea is sourced from PubChem (CID 88794062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).