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

C17H28N2S — CID 79951098

IUPACN-(4,4-dimethylthian-3-yl)-N'-methyl-N'-phenylpropane-1,3-diamine
SMILESCN(CCCNC1CSCCC1(C)C)c1ccccc1
InChIInChI=1S/C17H28N2S/c1-17(2)10-13-20-14-16(17)18-11-7-12-19(3)15-8-5-4-6-9-15/h4-6,8-9,16,18H,7,10-14H2,1-3H3
InChIKeyZRTYVBVWHFZDJY-UHFFFAOYSA-N
MW292.49 g/mol
LogP3.63
Rot. Bonds6

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

N-(4,4-dimethylthian-3-yl)-N'-methyl-N'-phenylpropane-1,3-diamine (PubChem CID 79951098) has the molecular formula C17H28N2S and a molecular weight of 292.49 g/mol. Its IUPAC name is N-(4,4-dimethylthian-3-yl)-N'-methyl-N'-phenylpropane-1,3-diamine.

Molecular Properties

Compound NameN-(4,4-dimethylthian-3-yl)-N'-methyl-N'-phenylpropane-1,3-diamine
PubChem CID79951098
Molecular FormulaC17H28N2S
Molecular Weight292.49 g/mol
Exact Mass292.20
IUPAC NameN-(4,4-dimethylthian-3-yl)-N'-methyl-N'-phenylpropane-1,3-diamine
SMILESCN(CCCNC1CSCCC1(C)C)c1ccccc1
InChIInChI=1S/C17H28N2S/c1-17(2)10-13-20-14-16(17)18-11-7-12-19(3)15-8-5-4-6-9-15/h4-6,8-9,16,18H,7,10-14H2,1-3H3
InChIKeyZRTYVBVWHFZDJY-UHFFFAOYSA-N
XLogP3.63
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.49
LogP ≤ 53.63
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-[3-(2,3-dihydroindol-1-yl)propyl]-4,4-dimethylthian-3-amine
CID 79954468
N-[2-(2-methoxyphenyl)ethyl]-4,4-dimethylthian-3-amine
CID 106259675
N-but-3-ynyl-4,4-dimethylthian-3-amine
CID 79948373
N-[[1-(dimethylamino)cyclopentyl]methyl]-4,4-dimethylthian-3-amine
CID 83107348
3-[3-(N-methylanilino)propylamino]pyrrolidine-2,5-dione
CID 43637779
2-[(4,4-dimethylthian-3-yl)amino]-3-phenylpropan-1-ol
CID 79948114
N'-methyl-N-(1-oxothian-4-yl)-N'-phenylpropane-1,3-diamine
CID 54981703
N',N'-dimethyl-N-[3-(N-methylanilino)propyl]propane-1,3-diamine
CID 114525044
1-[[3-(N-methylanilino)propylamino]methyl]cyclopentan-1-ol
CID 65211250
N-(4,5-dihydro-1,3-thiazol-2-yl)-N'-methyl-N'-phenylpropane-1,3-diamine
CID 29068124
N-[(4-methoxyphenyl)methyl]-4,4-dimethylthian-3-amine
CID 79952105
1-[[3-(N-methylanilino)propylamino]methyl]cycloheptan-1-ol
CID 60710937

Frequently Asked Questions

What is the IUPAC name of N-(4,4-dimethylthian-3-yl)-N'-methyl-N'-phenylpropane-1,3-diamine?
The IUPAC name of N-(4,4-dimethylthian-3-yl)-N'-methyl-N'-phenylpropane-1,3-diamine (CID 79951098) is N-(4,4-dimethylthian-3-yl)-N'-methyl-N'-phenylpropane-1,3-diamine.
What is the SMILES notation for N-(4,4-dimethylthian-3-yl)-N'-methyl-N'-phenylpropane-1,3-diamine?
The canonical SMILES for N-(4,4-dimethylthian-3-yl)-N'-methyl-N'-phenylpropane-1,3-diamine is CN(CCCNC1CSCCC1(C)C)c1ccccc1.
What is the InChIKey of N-(4,4-dimethylthian-3-yl)-N'-methyl-N'-phenylpropane-1,3-diamine?
The InChIKey is ZRTYVBVWHFZDJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2S/c1-17(2)10-13-20-14-16(17)18-11-7-12-19(3)15-8-5-4-6-9-15/h4-6,8-9,16,18H,7,10-14H2,1-3H3.
What are the key properties of N-(4,4-dimethylthian-3-yl)-N'-methyl-N'-phenylpropane-1,3-diamine?
N-(4,4-dimethylthian-3-yl)-N'-methyl-N'-phenylpropane-1,3-diamine has a molecular weight of 292.49 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,4-dimethylthian-3-yl)-N'-methyl-N'-phenylpropane-1,3-diamine is sourced from PubChem (CID 79951098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).