N-ethyl-N-[ethylamino(propylsulfanyl)phosphoryl]tridecanethioamide

C20H43N2OPS2 — CID 20551325

IUPACN-ethyl-N-[ethylamino(propylsulfanyl)phosphoryl]tridecanethioamide
SMILESCCCCCCCCCCCCC(=S)N(CC)P(=O)(NCC)SCCC
InChIInChI=1S/C20H43N2OPS2/c1-5-9-10-11-12-13-14-15-16-17-18-20(25)22(8-4)24(23,21-7-3)26-19-6-2/h5-19H2,1-4H3,(H,21,23)
InChIKeyZQTWAMBRFQOIQT-UHFFFAOYSA-N
MW422.69 g/mol
LogP7.81
Rot. Bonds18

About N-ethyl-N-[ethylamino(propylsulfanyl)phosphoryl]tridecanethioamide

N-ethyl-N-[ethylamino(propylsulfanyl)phosphoryl]tridecanethioamide (PubChem CID 20551325) has the molecular formula C20H43N2OPS2 and a molecular weight of 422.69 g/mol. Its IUPAC name is N-ethyl-N-[ethylamino(propylsulfanyl)phosphoryl]tridecanethioamide.

Molecular Properties

Compound NameN-ethyl-N-[ethylamino(propylsulfanyl)phosphoryl]tridecanethioamide
PubChem CID20551325
Molecular FormulaC20H43N2OPS2
Molecular Weight422.69 g/mol
Exact Mass422.26
IUPAC NameN-ethyl-N-[ethylamino(propylsulfanyl)phosphoryl]tridecanethioamide
SMILESCCCCCCCCCCCCC(=S)N(CC)P(=O)(NCC)SCCC
InChIInChI=1S/C20H43N2OPS2/c1-5-9-10-11-12-13-14-15-16-17-18-20(25)22(8-4)24(23,21-7-3)26-19-6-2/h5-19H2,1-4H3,(H,21,23)
InChIKeyZQTWAMBRFQOIQT-UHFFFAOYSA-N
XLogP7.81
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.69
LogP ≤ 57.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-methyl-N-[methylamino(propylsulfanyl)phosphoryl]butanethioamide
CID 20551334
nonanethioyl chloride
CID 54550885
N-bis(propylsulfanyl)phosphoryl-N-propylethanethioamide
CID 88689026
octyl nonanedithioate
CID 3826272
amino(ethylamino)phosphinic acid;hexane
CID 87856928
2-sulfanylidenenonanal
CID 173275971
ethyl-tri(octanoyl)azanium
CID 88828447
decylsulfanylphosphonic acid
CID 21217457
N-methyl-N-propan-2-yloctanethioamide
CID 162517919
N',N'-diethylhexadecanehydrazide
CID 141450549
octadecane-9,10-dithione
CID 118647989
tridecane-7-thione
CID 13433382

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[ethylamino(propylsulfanyl)phosphoryl]tridecanethioamide?
The IUPAC name of N-ethyl-N-[ethylamino(propylsulfanyl)phosphoryl]tridecanethioamide (CID 20551325) is N-ethyl-N-[ethylamino(propylsulfanyl)phosphoryl]tridecanethioamide.
What is the SMILES notation for N-ethyl-N-[ethylamino(propylsulfanyl)phosphoryl]tridecanethioamide?
The canonical SMILES for N-ethyl-N-[ethylamino(propylsulfanyl)phosphoryl]tridecanethioamide is CCCCCCCCCCCCC(=S)N(CC)P(=O)(NCC)SCCC.
What is the InChIKey of N-ethyl-N-[ethylamino(propylsulfanyl)phosphoryl]tridecanethioamide?
The InChIKey is ZQTWAMBRFQOIQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H43N2OPS2/c1-5-9-10-11-12-13-14-15-16-17-18-20(25)22(8-4)24(23,21-7-3)26-19-6-2/h5-19H2,1-4H3,(H,21,23).
What are the key properties of N-ethyl-N-[ethylamino(propylsulfanyl)phosphoryl]tridecanethioamide?
N-ethyl-N-[ethylamino(propylsulfanyl)phosphoryl]tridecanethioamide has a molecular weight of 422.69 g/mol, XLogP of 7.81, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[ethylamino(propylsulfanyl)phosphoryl]tridecanethioamide is sourced from PubChem (CID 20551325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).