1-(1,4-dithian-2-yl)-N-[(4-methylsulfanylphenyl)methyl]methanamine

C13H19NS3 — CID 115685290

IUPAC1-(1,4-dithian-2-yl)-N-[(4-methylsulfanylphenyl)methyl]methanamine
SMILESCSc1ccc(CNCC2CSCCS2)cc1
InChIInChI=1S/C13H19NS3/c1-15-12-4-2-11(3-5-12)8-14-9-13-10-16-6-7-17-13/h2-5,13-14H,6-10H2,1H3
InChIKeyHAGNCFJAIJIMGV-UHFFFAOYSA-N
MW285.50 g/mol
LogP3.35
Rot. Bonds5

About 1-(1,4-dithian-2-yl)-N-[(4-methylsulfanylphenyl)methyl]methanamine

1-(1,4-dithian-2-yl)-N-[(4-methylsulfanylphenyl)methyl]methanamine (PubChem CID 115685290) has the molecular formula C13H19NS3 and a molecular weight of 285.50 g/mol. Its IUPAC name is 1-(1,4-dithian-2-yl)-N-[(4-methylsulfanylphenyl)methyl]methanamine.

Molecular Properties

Compound Name1-(1,4-dithian-2-yl)-N-[(4-methylsulfanylphenyl)methyl]methanamine
PubChem CID115685290
Molecular FormulaC13H19NS3
Molecular Weight285.50 g/mol
Exact Mass285.07
IUPAC Name1-(1,4-dithian-2-yl)-N-[(4-methylsulfanylphenyl)methyl]methanamine
SMILESCSc1ccc(CNCC2CSCCS2)cc1
InChIInChI=1S/C13H19NS3/c1-15-12-4-2-11(3-5-12)8-14-9-13-10-16-6-7-17-13/h2-5,13-14H,6-10H2,1H3
InChIKeyHAGNCFJAIJIMGV-UHFFFAOYSA-N
XLogP3.35
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.50
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,4-dithian-2-yl)-N-[(4-ethylphenyl)methyl]methanamine
CID 113256937
4-[(1,4-dithian-2-ylmethylamino)methyl]-N,N-diethylaniline
CID 115696118
N-[[4-(1,3-dioxolan-2-yl)phenyl]methyl]-1-(1,4-dithian-2-yl)methanamine
CID 126819995
1-(1,4-dithian-2-yl)-N-(furan-3-ylmethyl)methanamine
CID 115696098
4-[(1,4-dithian-2-ylmethylamino)methyl]-2,6-difluorophenol
CID 113256943
1-(1,4-dithian-2-yl)-N-[(2-ethylphenyl)methyl]methanamine
CID 113489338
1-(1,4-dithian-2-yl)-N-(1H-indol-5-ylmethyl)methanamine
CID 102912029
N-[(4-methylsulfanylphenyl)methyl]thian-3-amine
CID 115676008
2-[(1,4-dithian-2-ylmethylamino)methyl]-N,N-dimethylaniline
CID 126813894
3-[(1,4-dithian-2-ylmethylamino)methyl]benzamide
CID 115696182
N-[(3-bromo-2,6-difluorophenyl)methyl]-1-(1,4-dithian-2-yl)methanamine
CID 114165712
1-(1,4-dithian-2-yl)-N-[(2-ethyl-1,3-thiazol-4-yl)methyl]methanamine
CID 115685226

Frequently Asked Questions

What is the IUPAC name of 1-(1,4-dithian-2-yl)-N-[(4-methylsulfanylphenyl)methyl]methanamine?
The IUPAC name of 1-(1,4-dithian-2-yl)-N-[(4-methylsulfanylphenyl)methyl]methanamine (CID 115685290) is 1-(1,4-dithian-2-yl)-N-[(4-methylsulfanylphenyl)methyl]methanamine.
What is the SMILES notation for 1-(1,4-dithian-2-yl)-N-[(4-methylsulfanylphenyl)methyl]methanamine?
The canonical SMILES for 1-(1,4-dithian-2-yl)-N-[(4-methylsulfanylphenyl)methyl]methanamine is CSc1ccc(CNCC2CSCCS2)cc1.
What is the InChIKey of 1-(1,4-dithian-2-yl)-N-[(4-methylsulfanylphenyl)methyl]methanamine?
The InChIKey is HAGNCFJAIJIMGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NS3/c1-15-12-4-2-11(3-5-12)8-14-9-13-10-16-6-7-17-13/h2-5,13-14H,6-10H2,1H3.
What are the key properties of 1-(1,4-dithian-2-yl)-N-[(4-methylsulfanylphenyl)methyl]methanamine?
1-(1,4-dithian-2-yl)-N-[(4-methylsulfanylphenyl)methyl]methanamine has a molecular weight of 285.50 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-dithian-2-yl)-N-[(4-methylsulfanylphenyl)methyl]methanamine is sourced from PubChem (CID 115685290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).