methyl N-[[[1-[cyclohexyloxy(ethyl)phosphinothioyl]cyclohexyl]amino]sulfanylmethylcarbamoyloxy]ethanimidothioate

C19H36N3O3PS3 — CID 173441378

IUPACmethyl N-[[[1-[cyclohexyloxy(ethyl)phosphinothioyl]cyclohexyl]amino]sulfanylmethylcarbamoyloxy]ethanimidothioate
SMILESCCP(=S)(OC1CCCCC1)C1(NSCNC(=O)ON=C(C)SC)CCCCC1
InChIInChI=1S/C19H36N3O3PS3/c1-4-26(27,25-17-11-7-5-8-12-17)19(13-9-6-10-14-19)22-29-15-20-18(23)24-21-16(2)28-3/h17,22H,4-15H2,1-3H3,(H,20,23)
InChIKeyOHRGQPZKJHDWNM-UHFFFAOYSA-N
MW481.69 g/mol
LogP6.03
Rot. Bonds9

About methyl N-[[[1-[cyclohexyloxy(ethyl)phosphinothioyl]cyclohexyl]amino]sulfanylmethylcarbamoyloxy]ethanimidothioate

methyl N-[[[1-[cyclohexyloxy(ethyl)phosphinothioyl]cyclohexyl]amino]sulfanylmethylcarbamoyloxy]ethanimidothioate (PubChem CID 173441378) has the molecular formula C19H36N3O3PS3 and a molecular weight of 481.69 g/mol. Its IUPAC name is methyl N-[[[1-[cyclohexyloxy(ethyl)phosphinothioyl]cyclohexyl]amino]sulfanylmethylcarbamoyloxy]ethanimidothioate.

Molecular Properties

Compound Namemethyl N-[[[1-[cyclohexyloxy(ethyl)phosphinothioyl]cyclohexyl]amino]sulfanylmethylcarbamoyloxy]ethanimidothioate
PubChem CID173441378
Molecular FormulaC19H36N3O3PS3
Molecular Weight481.69 g/mol
Exact Mass481.17
IUPAC Namemethyl N-[[[1-[cyclohexyloxy(ethyl)phosphinothioyl]cyclohexyl]amino]sulfanylmethylcarbamoyloxy]ethanimidothioate
SMILESCCP(=S)(OC1CCCCC1)C1(NSCNC(=O)ON=C(C)SC)CCCCC1
InChIInChI=1S/C19H36N3O3PS3/c1-4-26(27,25-17-11-7-5-8-12-17)19(13-9-6-10-14-19)22-29-15-20-18(23)24-21-16(2)28-3/h17,22H,4-15H2,1-3H3,(H,20,23)
InChIKeyOHRGQPZKJHDWNM-UHFFFAOYSA-N
XLogP6.03
TPSA71.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.69
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}

Analyze methyl N-[[[1-[cyclohexyloxy(ethyl)phosphinothioyl]cyclohexyl]amino]sulfanylmethylcarbamoyloxy]ethanimidothioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[[[1-[cyclohexyloxy(ethyl)phosphinothioyl]cyclohexyl]amino]sulfanylmethylcarbamoyloxy]ethanimidothioate?
The IUPAC name of methyl N-[[[1-[cyclohexyloxy(ethyl)phosphinothioyl]cyclohexyl]amino]sulfanylmethylcarbamoyloxy]ethanimidothioate (CID 173441378) is methyl N-[[[1-[cyclohexyloxy(ethyl)phosphinothioyl]cyclohexyl]amino]sulfanylmethylcarbamoyloxy]ethanimidothioate.
What is the SMILES notation for methyl N-[[[1-[cyclohexyloxy(ethyl)phosphinothioyl]cyclohexyl]amino]sulfanylmethylcarbamoyloxy]ethanimidothioate?
The canonical SMILES for methyl N-[[[1-[cyclohexyloxy(ethyl)phosphinothioyl]cyclohexyl]amino]sulfanylmethylcarbamoyloxy]ethanimidothioate is CCP(=S)(OC1CCCCC1)C1(NSCNC(=O)ON=C(C)SC)CCCCC1.
What is the InChIKey of methyl N-[[[1-[cyclohexyloxy(ethyl)phosphinothioyl]cyclohexyl]amino]sulfanylmethylcarbamoyloxy]ethanimidothioate?
The InChIKey is OHRGQPZKJHDWNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36N3O3PS3/c1-4-26(27,25-17-11-7-5-8-12-17)19(13-9-6-10-14-19)22-29-15-20-18(23)24-21-16(2)28-3/h17,22H,4-15H2,1-3H3,(H,20,23).
What are the key properties of methyl N-[[[1-[cyclohexyloxy(ethyl)phosphinothioyl]cyclohexyl]amino]sulfanylmethylcarbamoyloxy]ethanimidothioate?
methyl N-[[[1-[cyclohexyloxy(ethyl)phosphinothioyl]cyclohexyl]amino]sulfanylmethylcarbamoyloxy]ethanimidothioate has a molecular weight of 481.69 g/mol, XLogP of 6.03, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[[[1-[cyclohexyloxy(ethyl)phosphinothioyl]cyclohexyl]amino]sulfanylmethylcarbamoyloxy]ethanimidothioate is sourced from PubChem (CID 173441378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).