N-phenyl-N'-propylsulfanylethane-1,2-diamine

C11H18N2S — CID 123519901

IUPACN-phenyl-N'-propylsulfanylethane-1,2-diamine
SMILESCCCSNCCNc1ccccc1
InChIInChI=1S/C11H18N2S/c1-2-10-14-13-9-8-12-11-6-4-3-5-7-11/h3-7,12-13H,2,8-10H2,1H3
InChIKeyRCDMAGWVVBMBFW-UHFFFAOYSA-N
MW210.35 g/mol
LogP2.75
Rot. Bonds7

About N-phenyl-N'-propylsulfanylethane-1,2-diamine

N-phenyl-N'-propylsulfanylethane-1,2-diamine (PubChem CID 123519901) has the molecular formula C11H18N2S and a molecular weight of 210.35 g/mol. Its IUPAC name is N-phenyl-N'-propylsulfanylethane-1,2-diamine.

Molecular Properties

Compound NameN-phenyl-N'-propylsulfanylethane-1,2-diamine
PubChem CID123519901
Molecular FormulaC11H18N2S
Molecular Weight210.35 g/mol
Exact Mass210.12
IUPAC NameN-phenyl-N'-propylsulfanylethane-1,2-diamine
SMILESCCCSNCCNc1ccccc1
InChIInChI=1S/C11H18N2S/c1-2-10-14-13-9-8-12-11-6-4-3-5-7-11/h3-7,12-13H,2,8-10H2,1H3
InChIKeyRCDMAGWVVBMBFW-UHFFFAOYSA-N
XLogP2.75
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.35
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-propylsulfanylethyl)aniline
CID 62577965
N-propylaniline
CID 12153
N-nonadecylaniline
CID 54509054
N-heptylaniline;hydrate
CID 174886464
N-octyl-N'-phenylethane-1,2-diamine
CID 115568749
disodium;N,N'-diphenylethane-1,2-diamine;hydride
CID 173210842
N-[2-(2-anilinoethyldisulfanyl)ethyl]aniline
CID 25130926
N-(4-butyloctyl)aniline
CID 175196464
methane;N-propylsulfanylaniline;propyl thiohypochlorite
CID 145239211
N'-iodo-N-phenylethane-1,2-diamine
CID 134342135
N-(12-dodecoxydodecyl)aniline
CID 54486065
N,N'-diphenylpropane-1,3-diamine;hydrochloride
CID 68721632

Frequently Asked Questions

What is the IUPAC name of N-phenyl-N'-propylsulfanylethane-1,2-diamine?
The IUPAC name of N-phenyl-N'-propylsulfanylethane-1,2-diamine (CID 123519901) is N-phenyl-N'-propylsulfanylethane-1,2-diamine.
What is the SMILES notation for N-phenyl-N'-propylsulfanylethane-1,2-diamine?
The canonical SMILES for N-phenyl-N'-propylsulfanylethane-1,2-diamine is CCCSNCCNc1ccccc1.
What is the InChIKey of N-phenyl-N'-propylsulfanylethane-1,2-diamine?
The InChIKey is RCDMAGWVVBMBFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2S/c1-2-10-14-13-9-8-12-11-6-4-3-5-7-11/h3-7,12-13H,2,8-10H2,1H3.
What are the key properties of N-phenyl-N'-propylsulfanylethane-1,2-diamine?
N-phenyl-N'-propylsulfanylethane-1,2-diamine has a molecular weight of 210.35 g/mol, XLogP of 2.75, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenyl-N'-propylsulfanylethane-1,2-diamine is sourced from PubChem (CID 123519901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).