1-(2-cyclopropylphenyl)-N-methyl-N-(thiolan-3-yl)ethane-1,2-diamine

C16H24N2S — CID 79982911

IUPAC1-(2-cyclopropylphenyl)-N-methyl-N-(thiolan-3-yl)ethane-1,2-diamine
SMILESCN(C1CCSC1)C(CN)c1ccccc1C1CC1
InChIInChI=1S/C16H24N2S/c1-18(13-8-9-19-11-13)16(10-17)15-5-3-2-4-14(15)12-6-7-12/h2-5,12-13,16H,6-11,17H2,1H3
InChIKeyAVCTZPUFUVGISC-UHFFFAOYSA-N
MW276.45 g/mol
LogP3.00
Rot. Bonds5

About 1-(2-cyclopropylphenyl)-N-methyl-N-(thiolan-3-yl)ethane-1,2-diamine

1-(2-cyclopropylphenyl)-N-methyl-N-(thiolan-3-yl)ethane-1,2-diamine (PubChem CID 79982911) has the molecular formula C16H24N2S and a molecular weight of 276.45 g/mol. Its IUPAC name is 1-(2-cyclopropylphenyl)-N-methyl-N-(thiolan-3-yl)ethane-1,2-diamine.

Molecular Properties

Compound Name1-(2-cyclopropylphenyl)-N-methyl-N-(thiolan-3-yl)ethane-1,2-diamine
PubChem CID79982911
Molecular FormulaC16H24N2S
Molecular Weight276.45 g/mol
Exact Mass276.17
IUPAC Name1-(2-cyclopropylphenyl)-N-methyl-N-(thiolan-3-yl)ethane-1,2-diamine
SMILESCN(C1CCSC1)C(CN)c1ccccc1C1CC1
InChIInChI=1S/C16H24N2S/c1-18(13-8-9-19-11-13)16(10-17)15-5-3-2-4-14(15)12-6-7-12/h2-5,12-13,16H,6-11,17H2,1H3
InChIKeyAVCTZPUFUVGISC-UHFFFAOYSA-N
XLogP3.00
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.45
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-cyclopropylphenyl)-N-methyl-N-(thiolan-3-yl)ethane-1,2-diamine?
The IUPAC name of 1-(2-cyclopropylphenyl)-N-methyl-N-(thiolan-3-yl)ethane-1,2-diamine (CID 79982911) is 1-(2-cyclopropylphenyl)-N-methyl-N-(thiolan-3-yl)ethane-1,2-diamine.
What is the SMILES notation for 1-(2-cyclopropylphenyl)-N-methyl-N-(thiolan-3-yl)ethane-1,2-diamine?
The canonical SMILES for 1-(2-cyclopropylphenyl)-N-methyl-N-(thiolan-3-yl)ethane-1,2-diamine is CN(C1CCSC1)C(CN)c1ccccc1C1CC1.
What is the InChIKey of 1-(2-cyclopropylphenyl)-N-methyl-N-(thiolan-3-yl)ethane-1,2-diamine?
The InChIKey is AVCTZPUFUVGISC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2S/c1-18(13-8-9-19-11-13)16(10-17)15-5-3-2-4-14(15)12-6-7-12/h2-5,12-13,16H,6-11,17H2,1H3.
What are the key properties of 1-(2-cyclopropylphenyl)-N-methyl-N-(thiolan-3-yl)ethane-1,2-diamine?
1-(2-cyclopropylphenyl)-N-methyl-N-(thiolan-3-yl)ethane-1,2-diamine has a molecular weight of 276.45 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyclopropylphenyl)-N-methyl-N-(thiolan-3-yl)ethane-1,2-diamine is sourced from PubChem (CID 79982911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).