N'-benzyl-N'-(2-methylthian-3-yl)propane-1,3-diamine

C16H26N2S — CID 107364883

IUPACN'-benzyl-N'-(2-methylthian-3-yl)propane-1,3-diamine
SMILESCC1SCCCC1N(CCCN)Cc1ccccc1
InChIInChI=1S/C16H26N2S/c1-14-16(9-5-12-19-14)18(11-6-10-17)13-15-7-3-2-4-8-15/h2-4,7-8,14,16H,5-6,9-13,17H2,1H3
InChIKeyXZUPTGJXDYJXBB-UHFFFAOYSA-N
MW278.46 g/mol
LogP3.12
Rot. Bonds6

About N'-benzyl-N'-(2-methylthian-3-yl)propane-1,3-diamine

N'-benzyl-N'-(2-methylthian-3-yl)propane-1,3-diamine (PubChem CID 107364883) has the molecular formula C16H26N2S and a molecular weight of 278.46 g/mol. Its IUPAC name is N'-benzyl-N'-(2-methylthian-3-yl)propane-1,3-diamine.

Molecular Properties

Compound NameN'-benzyl-N'-(2-methylthian-3-yl)propane-1,3-diamine
PubChem CID107364883
Molecular FormulaC16H26N2S
Molecular Weight278.46 g/mol
Exact Mass278.18
IUPAC NameN'-benzyl-N'-(2-methylthian-3-yl)propane-1,3-diamine
SMILESCC1SCCCC1N(CCCN)Cc1ccccc1
InChIInChI=1S/C16H26N2S/c1-14-16(9-5-12-19-14)18(11-6-10-17)13-15-7-3-2-4-8-15/h2-4,7-8,14,16H,5-6,9-13,17H2,1H3
InChIKeyXZUPTGJXDYJXBB-UHFFFAOYSA-N
XLogP3.12
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.46
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N'-benzyl-N'-(3,5-dimethylcyclohexyl)propane-1,3-diamine
CID 107364845
N'-benzyl-N'-(1-methylpyrrolidin-3-yl)propane-1,3-diamine
CID 107365088
N'-benzyl-N'-(1,1-dioxothian-4-yl)propane-1,3-diamine
CID 107365146
4-[3-aminopropyl(benzyl)amino]azepan-2-one
CID 107367035
N'-benzyl-N'-(2,2-dimethylcyclobutyl)ethane-1,2-diamine
CID 130554815
N'-benzyl-N'-(2-ethyloxan-4-yl)propane-1,3-diamine
CID 107364877
N'-benzyl-N'-spiro[3.5]nonan-3-ylethane-1,2-diamine
CID 106511543
2-[(2-aminocyclopentyl)-benzylamino]ethanol
CID 62114262
N,N-dibenzylcyclobutanamine
CID 70822586
N-(3-aminopropyl)-N-benzylcyclopentanesulfonamide
CID 107366552
N-(3-aminopropyl)-N-benzyl-2,2-dimethylcyclopropane-1-carboxamide
CID 107366064
N'-benzyl-N'-(2,3-dihydro-1H-inden-1-yl)ethane-1,2-diamine
CID 106511136

Frequently Asked Questions

What is the IUPAC name of N'-benzyl-N'-(2-methylthian-3-yl)propane-1,3-diamine?
The IUPAC name of N'-benzyl-N'-(2-methylthian-3-yl)propane-1,3-diamine (CID 107364883) is N'-benzyl-N'-(2-methylthian-3-yl)propane-1,3-diamine.
What is the SMILES notation for N'-benzyl-N'-(2-methylthian-3-yl)propane-1,3-diamine?
The canonical SMILES for N'-benzyl-N'-(2-methylthian-3-yl)propane-1,3-diamine is CC1SCCCC1N(CCCN)Cc1ccccc1.
What is the InChIKey of N'-benzyl-N'-(2-methylthian-3-yl)propane-1,3-diamine?
The InChIKey is XZUPTGJXDYJXBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2S/c1-14-16(9-5-12-19-14)18(11-6-10-17)13-15-7-3-2-4-8-15/h2-4,7-8,14,16H,5-6,9-13,17H2,1H3.
What are the key properties of N'-benzyl-N'-(2-methylthian-3-yl)propane-1,3-diamine?
N'-benzyl-N'-(2-methylthian-3-yl)propane-1,3-diamine has a molecular weight of 278.46 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-benzyl-N'-(2-methylthian-3-yl)propane-1,3-diamine is sourced from PubChem (CID 107364883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).