[[4-[ethoxy(propylsulfanyl)phosphinothioyl]oxyphenyl]methylideneamino]thiourea

C13H20N3O2PS3 — CID 57106975

IUPAC[[4-[ethoxy(propylsulfanyl)phosphinothioyl]oxyphenyl]methylideneamino]thiourea
SMILESCCCSP(=S)(OCC)Oc1ccc(C=NNC(N)=S)cc1
InChIInChI=1S/C13H20N3O2PS3/c1-3-9-22-19(21,17-4-2)18-12-7-5-11(6-8-12)10-15-16-13(14)20/h5-8,10H,3-4,9H2,1-2H3,(H3,14,16,20)
InChIKeyXCRCLQIQPYGOQT-UHFFFAOYSA-N
MW377.50 g/mol
LogP3.64
Rot. Bonds9

About [[4-[ethoxy(propylsulfanyl)phosphinothioyl]oxyphenyl]methylideneamino]thiourea

[[4-[ethoxy(propylsulfanyl)phosphinothioyl]oxyphenyl]methylideneamino]thiourea (PubChem CID 57106975) has the molecular formula C13H20N3O2PS3 and a molecular weight of 377.50 g/mol. Its IUPAC name is [[4-[ethoxy(propylsulfanyl)phosphinothioyl]oxyphenyl]methylideneamino]thiourea.

Molecular Properties

Compound Name[[4-[ethoxy(propylsulfanyl)phosphinothioyl]oxyphenyl]methylideneamino]thiourea
PubChem CID57106975
Molecular FormulaC13H20N3O2PS3
Molecular Weight377.50 g/mol
Exact Mass377.05
IUPAC Name[[4-[ethoxy(propylsulfanyl)phosphinothioyl]oxyphenyl]methylideneamino]thiourea
SMILESCCCSP(=S)(OCC)Oc1ccc(C=NNC(N)=S)cc1
InChIInChI=1S/C13H20N3O2PS3/c1-3-9-22-19(21,17-4-2)18-12-7-5-11(6-8-12)10-15-16-13(14)20/h5-8,10H,3-4,9H2,1-2H3,(H3,14,16,20)
InChIKeyXCRCLQIQPYGOQT-UHFFFAOYSA-N
XLogP3.64
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.50
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(E)-(4-propoxyphenyl)methylideneamino]thiourea
CID 6881283
[4-[(carbamothioylhydrazinylidene)methyl]phenyl] propanoate
CID 168535389
[(4-dodecoxyphenyl)methylideneamino]thiourea
CID 75149769
[(4-ethylphenyl)methylideneamino]thiourea
CID 724608
[[4-(2-methylprop-2-enoxy)phenyl]methylideneamino]thiourea
CID 85334914
[(Z)-(3,4-diethoxyphenyl)methylideneamino]thiourea
CID 5354424
[(Z)-[4-[[2-[[4-[(Z)-(carbamothioylhydrazinylidene)methyl]phenoxy]methyl]phenyl]methoxy]phenyl]methylideneamino]thiourea
CID 139235234
[(4-butan-2-ylphenyl)methylideneamino]thiourea
CID 85334909
(pyridin-1-ium-4-ylmethylideneamino)thiourea
CID 135545111
[(E)-(4-formylphenyl)methylideneamino]thiourea
CID 139086855
[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]thiourea
CID 135555015
[(4-butoxy-3-methylphenyl)methylideneamino]thiourea
CID 168534425

Frequently Asked Questions

What is the IUPAC name of [[4-[ethoxy(propylsulfanyl)phosphinothioyl]oxyphenyl]methylideneamino]thiourea?
The IUPAC name of [[4-[ethoxy(propylsulfanyl)phosphinothioyl]oxyphenyl]methylideneamino]thiourea (CID 57106975) is [[4-[ethoxy(propylsulfanyl)phosphinothioyl]oxyphenyl]methylideneamino]thiourea.
What is the SMILES notation for [[4-[ethoxy(propylsulfanyl)phosphinothioyl]oxyphenyl]methylideneamino]thiourea?
The canonical SMILES for [[4-[ethoxy(propylsulfanyl)phosphinothioyl]oxyphenyl]methylideneamino]thiourea is CCCSP(=S)(OCC)Oc1ccc(C=NNC(N)=S)cc1.
What is the InChIKey of [[4-[ethoxy(propylsulfanyl)phosphinothioyl]oxyphenyl]methylideneamino]thiourea?
The InChIKey is XCRCLQIQPYGOQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N3O2PS3/c1-3-9-22-19(21,17-4-2)18-12-7-5-11(6-8-12)10-15-16-13(14)20/h5-8,10H,3-4,9H2,1-2H3,(H3,14,16,20).
What are the key properties of [[4-[ethoxy(propylsulfanyl)phosphinothioyl]oxyphenyl]methylideneamino]thiourea?
[[4-[ethoxy(propylsulfanyl)phosphinothioyl]oxyphenyl]methylideneamino]thiourea has a molecular weight of 377.50 g/mol, XLogP of 3.64, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-[ethoxy(propylsulfanyl)phosphinothioyl]oxyphenyl]methylideneamino]thiourea is sourced from PubChem (CID 57106975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).