N'-methyl-N-(1-oxothian-4-yl)-N'-phenylpropane-1,3-diamine

C15H24N2OS — CID 54981703

IUPACN'-methyl-N-(1-oxothian-4-yl)-N'-phenylpropane-1,3-diamine
SMILESCN(CCCNC1CCS(=O)CC1)c1ccccc1
InChIInChI=1S/C15H24N2OS/c1-17(15-6-3-2-4-7-15)11-5-10-16-14-8-12-19(18)13-9-14/h2-4,6-7,14,16H,5,8-13H2,1H3
InChIKeyIVNRJACROFCMPG-UHFFFAOYSA-N
MW280.44 g/mol
LogP2.01
Rot. Bonds6

About N'-methyl-N-(1-oxothian-4-yl)-N'-phenylpropane-1,3-diamine

N'-methyl-N-(1-oxothian-4-yl)-N'-phenylpropane-1,3-diamine (PubChem CID 54981703) has the molecular formula C15H24N2OS and a molecular weight of 280.44 g/mol. Its IUPAC name is N'-methyl-N-(1-oxothian-4-yl)-N'-phenylpropane-1,3-diamine.

Molecular Properties

Compound NameN'-methyl-N-(1-oxothian-4-yl)-N'-phenylpropane-1,3-diamine
PubChem CID54981703
Molecular FormulaC15H24N2OS
Molecular Weight280.44 g/mol
Exact Mass280.16
IUPAC NameN'-methyl-N-(1-oxothian-4-yl)-N'-phenylpropane-1,3-diamine
SMILESCN(CCCNC1CCS(=O)CC1)c1ccccc1
InChIInChI=1S/C15H24N2OS/c1-17(15-6-3-2-4-7-15)11-5-10-16-14-8-12-19(18)13-9-14/h2-4,6-7,14,16H,5,8-13H2,1H3
InChIKeyIVNRJACROFCMPG-UHFFFAOYSA-N
XLogP2.01
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.44
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N'-methyl-N'-phenyl-N-(1-prop-2-ynylpiperidin-4-yl)propane-1,3-diamine
CID 43759235
N'-cyclohexyl-N'-methyl-N-(1-oxothian-4-yl)propane-1,3-diamine
CID 54981732
N-(1-cyclopropyl-5-methylpyrrolidin-3-yl)-N'-methyl-N'-phenylpropane-1,3-diamine
CID 115706083
N-cyclohexyl-N'-methyl-N'-(4-methylphenyl)propane-1,3-diamine
CID 55087484
N-cyclopropyl-N'-methyl-N'-(4-methylphenyl)butane-1,4-diamine
CID 62429801
3-(cyclopropylamino)-N-[2-(N-methylanilino)ethyl]propanamide
CID 61259203
3-[3-(N-methylanilino)propylamino]pyrrolidine-2,5-dione
CID 43637779
N-(1-cyclopropylethyl)-N'-methyl-N'-phenylpropane-1,3-diamine
CID 43192316
N-cyclopropyl-N'-methyl-N'-(3-methylphenyl)pentane-1,5-diamine
CID 55072163
N'-ethyl-N'-methyl-N-(1-oxothian-4-yl)ethane-1,2-diamine
CID 62634173
N'-benzyl-N'-methyl-N-(4-methylcyclohexyl)propane-1,3-diamine
CID 29287205
N-cyclopropyl-N-methyl-2-[3-(N-methylanilino)propylamino]acetamide
CID 61488484

Frequently Asked Questions

What is the IUPAC name of N'-methyl-N-(1-oxothian-4-yl)-N'-phenylpropane-1,3-diamine?
The IUPAC name of N'-methyl-N-(1-oxothian-4-yl)-N'-phenylpropane-1,3-diamine (CID 54981703) is N'-methyl-N-(1-oxothian-4-yl)-N'-phenylpropane-1,3-diamine.
What is the SMILES notation for N'-methyl-N-(1-oxothian-4-yl)-N'-phenylpropane-1,3-diamine?
The canonical SMILES for N'-methyl-N-(1-oxothian-4-yl)-N'-phenylpropane-1,3-diamine is CN(CCCNC1CCS(=O)CC1)c1ccccc1.
What is the InChIKey of N'-methyl-N-(1-oxothian-4-yl)-N'-phenylpropane-1,3-diamine?
The InChIKey is IVNRJACROFCMPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2OS/c1-17(15-6-3-2-4-7-15)11-5-10-16-14-8-12-19(18)13-9-14/h2-4,6-7,14,16H,5,8-13H2,1H3.
What are the key properties of N'-methyl-N-(1-oxothian-4-yl)-N'-phenylpropane-1,3-diamine?
N'-methyl-N-(1-oxothian-4-yl)-N'-phenylpropane-1,3-diamine has a molecular weight of 280.44 g/mol, XLogP of 2.01, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N-(1-oxothian-4-yl)-N'-phenylpropane-1,3-diamine is sourced from PubChem (CID 54981703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).