[(1-dimethoxyphosphinothioylcyclohexyl)amino]-[[(1-methylsulfanylethylideneamino)oxycarbonylamino]methyl]-oxidosulfanium

C13H26N3O5PS3 — CID 173428184

IUPAC[(1-dimethoxyphosphinothioylcyclohexyl)amino]-[[(1-methylsulfanylethylideneamino)oxycarbonylamino]methyl]-oxidosulfanium
SMILESCOP(=S)(OC)C1(N[S+]([O-])CNC(=O)ON=C(C)SC)CCCCC1
InChIInChI=1S/C13H26N3O5PS3/c1-11(24-4)15-21-12(17)14-10-25(18)16-13(8-6-5-7-9-13)22(23,19-2)20-3/h16H,5-10H2,1-4H3,(H,14,17)
InChIKeyQNXADYRJXARTGN-UHFFFAOYSA-N
MW431.54 g/mol
LogP2.88
Rot. Bonds8

About [(1-dimethoxyphosphinothioylcyclohexyl)amino]-[[(1-methylsulfanylethylideneamino)oxycarbonylamino]methyl]-oxidosulfanium

[(1-dimethoxyphosphinothioylcyclohexyl)amino]-[[(1-methylsulfanylethylideneamino)oxycarbonylamino]methyl]-oxidosulfanium (PubChem CID 173428184) has the molecular formula C13H26N3O5PS3 and a molecular weight of 431.54 g/mol. Its IUPAC name is [(1-dimethoxyphosphinothioylcyclohexyl)amino]-[[(1-methylsulfanylethylideneamino)oxycarbonylamino]methyl]-oxidosulfanium.

Molecular Properties

Compound Name[(1-dimethoxyphosphinothioylcyclohexyl)amino]-[[(1-methylsulfanylethylideneamino)oxycarbonylamino]methyl]-oxidosulfanium
PubChem CID173428184
Molecular FormulaC13H26N3O5PS3
Molecular Weight431.54 g/mol
Exact Mass431.08
IUPAC Name[(1-dimethoxyphosphinothioylcyclohexyl)amino]-[[(1-methylsulfanylethylideneamino)oxycarbonylamino]methyl]-oxidosulfanium
SMILESCOP(=S)(OC)C1(N[S+]([O-])CNC(=O)ON=C(C)SC)CCCCC1
InChIInChI=1S/C13H26N3O5PS3/c1-11(24-4)15-21-12(17)14-10-25(18)16-13(8-6-5-7-9-13)22(23,19-2)20-3/h16H,5-10H2,1-4H3,(H,14,17)
InChIKeyQNXADYRJXARTGN-UHFFFAOYSA-N
XLogP2.88
TPSA104.24 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(1-dimethoxyphosphinothioylcyclohexyl)amino]-[[(1-methylsulfanylethylideneamino)oxycarbonylamino]methyl]-oxidosulfanium with MolForge

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Related Compounds

methyl N-[[[1-[cyclohexyloxy(ethyl)phosphinothioyl]cyclohexyl]amino]sulfanylmethylcarbamoyloxy]ethanimidothioate
CID 173441378
methyl N-(methylcarbamoyloxy)ethanimidothioate
CID 4109
methoxymethylsulfanyl-[[(1-methylsulfanylethylideneamino)oxycarbonylamino]methyl]-oxophosphanium
CID 151204970
methyl N-[[1-[(methoxycarbonylamino)methyl]cyclohexyl]methyl]carbamate
CID 19883848
methyl 2-[1-(acetamidomethyl)cyclopentyl]acetate
CID 142068659
methyl N-[[1-(hydroxymethyl)cyclohexyl]methyl]carbamate
CID 110292599
2-[1-(methoxycarbonyldisulfanyl)cyclohexyl]acetic acid
CID 10683056
methyl 2-[1-(propan-2-ylideneamino)oxycyclobutyl]acetate
CID 103272861
methyl 3-[1-(2-methoxy-2-oxoethyl)cyclohexyl]-2-oxopropanoate
CID 10467590
2-[2-[[1-(2-amino-2-oxoethyl)cyclohexyl]methylcarbamoyloxy]ethyldisulfanyl]ethyl acetate
CID 11689715
methyl 1-(1-hydroxycyclopentyl)cyclohexane-1-carboxylate
CID 10059596
methyl N-[1-(methoxycarbonylamino)cyclohexyl]carbamate
CID 19883846

Frequently Asked Questions

What is the IUPAC name of [(1-dimethoxyphosphinothioylcyclohexyl)amino]-[[(1-methylsulfanylethylideneamino)oxycarbonylamino]methyl]-oxidosulfanium?
The IUPAC name of [(1-dimethoxyphosphinothioylcyclohexyl)amino]-[[(1-methylsulfanylethylideneamino)oxycarbonylamino]methyl]-oxidosulfanium (CID 173428184) is [(1-dimethoxyphosphinothioylcyclohexyl)amino]-[[(1-methylsulfanylethylideneamino)oxycarbonylamino]methyl]-oxidosulfanium.
What is the SMILES notation for [(1-dimethoxyphosphinothioylcyclohexyl)amino]-[[(1-methylsulfanylethylideneamino)oxycarbonylamino]methyl]-oxidosulfanium?
The canonical SMILES for [(1-dimethoxyphosphinothioylcyclohexyl)amino]-[[(1-methylsulfanylethylideneamino)oxycarbonylamino]methyl]-oxidosulfanium is COP(=S)(OC)C1(N[S+]([O-])CNC(=O)ON=C(C)SC)CCCCC1.
What is the InChIKey of [(1-dimethoxyphosphinothioylcyclohexyl)amino]-[[(1-methylsulfanylethylideneamino)oxycarbonylamino]methyl]-oxidosulfanium?
The InChIKey is QNXADYRJXARTGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N3O5PS3/c1-11(24-4)15-21-12(17)14-10-25(18)16-13(8-6-5-7-9-13)22(23,19-2)20-3/h16H,5-10H2,1-4H3,(H,14,17).
What are the key properties of [(1-dimethoxyphosphinothioylcyclohexyl)amino]-[[(1-methylsulfanylethylideneamino)oxycarbonylamino]methyl]-oxidosulfanium?
[(1-dimethoxyphosphinothioylcyclohexyl)amino]-[[(1-methylsulfanylethylideneamino)oxycarbonylamino]methyl]-oxidosulfanium has a molecular weight of 431.54 g/mol, XLogP of 2.88, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1-dimethoxyphosphinothioylcyclohexyl)amino]-[[(1-methylsulfanylethylideneamino)oxycarbonylamino]methyl]-oxidosulfanium is sourced from PubChem (CID 173428184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).