N-methyl-N-[methylamino(propylsulfanyl)phosphoryl]butanethioamide

C9H21N2OPS2 — CID 20551334

IUPACN-methyl-N-[methylamino(propylsulfanyl)phosphoryl]butanethioamide
SMILESCCCSP(=O)(NC)N(C)C(=S)CCC
InChIInChI=1S/C9H21N2OPS2/c1-5-7-9(14)11(4)13(12,10-3)15-8-6-2/h5-8H2,1-4H3,(H,10,12)
InChIKeyWZIDAEOQHUIQHA-UHFFFAOYSA-N
MW268.39 g/mol
LogP3.52
Rot. Bonds7

About N-methyl-N-[methylamino(propylsulfanyl)phosphoryl]butanethioamide

N-methyl-N-[methylamino(propylsulfanyl)phosphoryl]butanethioamide (PubChem CID 20551334) has the molecular formula C9H21N2OPS2 and a molecular weight of 268.39 g/mol. Its IUPAC name is N-methyl-N-[methylamino(propylsulfanyl)phosphoryl]butanethioamide.

Molecular Properties

Compound NameN-methyl-N-[methylamino(propylsulfanyl)phosphoryl]butanethioamide
PubChem CID20551334
Molecular FormulaC9H21N2OPS2
Molecular Weight268.39 g/mol
Exact Mass268.08
IUPAC NameN-methyl-N-[methylamino(propylsulfanyl)phosphoryl]butanethioamide
SMILESCCCSP(=O)(NC)N(C)C(=S)CCC
InChIInChI=1S/C9H21N2OPS2/c1-5-7-9(14)11(4)13(12,10-3)15-8-6-2/h5-8H2,1-4H3,(H,10,12)
InChIKeyWZIDAEOQHUIQHA-UHFFFAOYSA-N
XLogP3.52
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.39
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-methyl-N-[methylamino(propylsulfanyl)phosphoryl]butanethioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-methyl-N-[methylamino(propylsulfanyl)phosphoryl]formamide
CID 20551318
N-ethyl-N-[ethylamino(propylsulfanyl)phosphoryl]tridecanethioamide
CID 20551325
N-methyl-N-[methylamino(2-methylpropylsulfanyl)phosphoryl]heptanamide
CID 88783800
N-bis(propylsulfanyl)phosphoryl-N-propylethanethioamide
CID 88689026
1-[ethyl(propylsulfanyl)phosphoryl]sulfanylpropane
CID 22226137
N-[butan-2-ylsulfanyl(methylamino)phosphoryl]-N-methylprop-2-enamide
CID 88784059
O-(dimethylamino) butanethioate
CID 123777300
2-bis(propylsulfanyl)phosphoryl-2-methylpropane
CID 23413470
1,3-dimethyl-1-propoxyurea
CID 121226994
N-[[methoxymethyl(methyl)amino]-pentylsulfanylphosphoryl]-N-methylethanethioamide
CID 88722797
(Z)-N-[bis(dimethylamino)phosphoryl]-N-methylhex-2-en-3-amine
CID 101233901
propyl N-methyl-N-sulfanylcarbamodithioate
CID 174421496

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[methylamino(propylsulfanyl)phosphoryl]butanethioamide?
The IUPAC name of N-methyl-N-[methylamino(propylsulfanyl)phosphoryl]butanethioamide (CID 20551334) is N-methyl-N-[methylamino(propylsulfanyl)phosphoryl]butanethioamide.
What is the SMILES notation for N-methyl-N-[methylamino(propylsulfanyl)phosphoryl]butanethioamide?
The canonical SMILES for N-methyl-N-[methylamino(propylsulfanyl)phosphoryl]butanethioamide is CCCSP(=O)(NC)N(C)C(=S)CCC.
What is the InChIKey of N-methyl-N-[methylamino(propylsulfanyl)phosphoryl]butanethioamide?
The InChIKey is WZIDAEOQHUIQHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21N2OPS2/c1-5-7-9(14)11(4)13(12,10-3)15-8-6-2/h5-8H2,1-4H3,(H,10,12).
What are the key properties of N-methyl-N-[methylamino(propylsulfanyl)phosphoryl]butanethioamide?
N-methyl-N-[methylamino(propylsulfanyl)phosphoryl]butanethioamide has a molecular weight of 268.39 g/mol, XLogP of 3.52, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[methylamino(propylsulfanyl)phosphoryl]butanethioamide is sourced from PubChem (CID 20551334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).