N-[2-[(1,3-dimethyl-1,3,2-diazaphospholidin-2-yl)sulfanyl]ethyl]benzamide

C13H20N3OPS — CID 134471122

IUPACN-[2-[(1,3-dimethyl-1,3,2-diazaphospholidin-2-yl)sulfanyl]ethyl]benzamide
SMILESCN1CCN(C)P1SCCNC(=O)c1ccccc1
InChIInChI=1S/C13H20N3OPS/c1-15-9-10-16(2)18(15)19-11-8-14-13(17)12-6-4-3-5-7-12/h3-7H,8-11H2,1-2H3,(H,14,17)
InChIKeyLYAOVOPYYRCKDN-UHFFFAOYSA-N
MW297.36 g/mol
LogP2.25
Rot. Bonds5

About N-[2-[(1,3-dimethyl-1,3,2-diazaphospholidin-2-yl)sulfanyl]ethyl]benzamide

N-[2-[(1,3-dimethyl-1,3,2-diazaphospholidin-2-yl)sulfanyl]ethyl]benzamide (PubChem CID 134471122) has the molecular formula C13H20N3OPS and a molecular weight of 297.36 g/mol. Its IUPAC name is N-[2-[(1,3-dimethyl-1,3,2-diazaphospholidin-2-yl)sulfanyl]ethyl]benzamide.

Molecular Properties

Compound NameN-[2-[(1,3-dimethyl-1,3,2-diazaphospholidin-2-yl)sulfanyl]ethyl]benzamide
PubChem CID134471122
Molecular FormulaC13H20N3OPS
Molecular Weight297.36 g/mol
Exact Mass297.11
IUPAC NameN-[2-[(1,3-dimethyl-1,3,2-diazaphospholidin-2-yl)sulfanyl]ethyl]benzamide
SMILESCN1CCN(C)P1SCCNC(=O)c1ccccc1
InChIInChI=1S/C13H20N3OPS/c1-15-9-10-16(2)18(15)19-11-8-14-13(17)12-6-4-3-5-7-12/h3-7H,8-11H2,1-2H3,(H,14,17)
InChIKeyLYAOVOPYYRCKDN-UHFFFAOYSA-N
XLogP2.25
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

S-(2-benzamidoethyl) ethanethioate
CID 24975049
N-[2-[(1,3-diphenyl-1,3,2-diazaphospholidin-2-yl)sulfanyl]ethyl]benzamide;N-[2-[(1,3-diphenyl-1,3,2-diazaphospholidin-2-yl)sulfanyl]ethyl]-N-methylbenzamide;1-[2-[(1,3-diphenyl-1,3,2-diazaphospholidin-2-yl)sulfanyl]ethyl]-3-phenylurea
CID 158152731
N-[4-(4-ethylpiperazin-1-yl)butyl]benzamide
CID 110442914
3-(2-benzamidoethylsulfanyl)propanoic acid
CID 71051186
N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide
CID 70840667
N-[2-[2-(2-benzamidoethylamino)ethylamino]ethyl]benzamide
CID 86227273
N-(2-benzamidoethyl)-4-(2-oxopyrrolidin-1-yl)benzamide
CID 24659936
N-[2-[(1,2,3-trimethyl-1,3,2-diazaphospholidin-2-ium-2-yl)oxy]ethyl]benzamide
CID 25198708
2-benzamidoethyl(chloro)mercury
CID 70399484
benzoic acid;N-(2-hydroxyethyl)benzamide
CID 68510330
N-(2-aminoethyl)benzamide;ethane
CID 143976252
N-[2-(4-benzylpiperazin-4-ium-1-yl)sulfonylethyl]benzamide
CID 7423224

Frequently Asked Questions

What is the IUPAC name of N-[2-[(1,3-dimethyl-1,3,2-diazaphospholidin-2-yl)sulfanyl]ethyl]benzamide?
The IUPAC name of N-[2-[(1,3-dimethyl-1,3,2-diazaphospholidin-2-yl)sulfanyl]ethyl]benzamide (CID 134471122) is N-[2-[(1,3-dimethyl-1,3,2-diazaphospholidin-2-yl)sulfanyl]ethyl]benzamide.
What is the SMILES notation for N-[2-[(1,3-dimethyl-1,3,2-diazaphospholidin-2-yl)sulfanyl]ethyl]benzamide?
The canonical SMILES for N-[2-[(1,3-dimethyl-1,3,2-diazaphospholidin-2-yl)sulfanyl]ethyl]benzamide is CN1CCN(C)P1SCCNC(=O)c1ccccc1.
What is the InChIKey of N-[2-[(1,3-dimethyl-1,3,2-diazaphospholidin-2-yl)sulfanyl]ethyl]benzamide?
The InChIKey is LYAOVOPYYRCKDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N3OPS/c1-15-9-10-16(2)18(15)19-11-8-14-13(17)12-6-4-3-5-7-12/h3-7H,8-11H2,1-2H3,(H,14,17).
What are the key properties of N-[2-[(1,3-dimethyl-1,3,2-diazaphospholidin-2-yl)sulfanyl]ethyl]benzamide?
N-[2-[(1,3-dimethyl-1,3,2-diazaphospholidin-2-yl)sulfanyl]ethyl]benzamide has a molecular weight of 297.36 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(1,3-dimethyl-1,3,2-diazaphospholidin-2-yl)sulfanyl]ethyl]benzamide is sourced from PubChem (CID 134471122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).