N-(1,4-dithian-2-ylmethyl)-1-(4-methylcyclohexyl)methanamine

C13H25NS2 — CID 115868552

IUPACN-(1,4-dithian-2-ylmethyl)-1-(4-methylcyclohexyl)methanamine
SMILESCC1CCC(CNCC2CSCCS2)CC1
InChIInChI=1S/C13H25NS2/c1-11-2-4-12(5-3-11)8-14-9-13-10-15-6-7-16-13/h11-14H,2-10H2,1H3
InChIKeyNUYMQHYQAULBLY-UHFFFAOYSA-N
MW259.48 g/mol
LogP3.25
Rot. Bonds4

About N-(1,4-dithian-2-ylmethyl)-1-(4-methylcyclohexyl)methanamine

N-(1,4-dithian-2-ylmethyl)-1-(4-methylcyclohexyl)methanamine (PubChem CID 115868552) has the molecular formula C13H25NS2 and a molecular weight of 259.48 g/mol. Its IUPAC name is N-(1,4-dithian-2-ylmethyl)-1-(4-methylcyclohexyl)methanamine.

Molecular Properties

Compound NameN-(1,4-dithian-2-ylmethyl)-1-(4-methylcyclohexyl)methanamine
PubChem CID115868552
Molecular FormulaC13H25NS2
Molecular Weight259.48 g/mol
Exact Mass259.14
IUPAC NameN-(1,4-dithian-2-ylmethyl)-1-(4-methylcyclohexyl)methanamine
SMILESCC1CCC(CNCC2CSCCS2)CC1
InChIInChI=1S/C13H25NS2/c1-11-2-4-12(5-3-11)8-14-9-13-10-15-6-7-16-13/h11-14H,2-10H2,1H3
InChIKeyNUYMQHYQAULBLY-UHFFFAOYSA-N
XLogP3.25
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.48
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(cyclopropylmethyl)-1-(4-methylcyclohexyl)methanamine
CID 63001385
N-[(4-methylcyclohexyl)methyl]thiolan-3-amine
CID 63242851
(2S)-3-(1,4-dithian-2-ylmethylamino)propane-1,2-diol
CID 104866322
4-(1,4-dithian-2-ylmethylamino)-3-methylbut-2-enoic acid
CID 103264360
methyl 2-acetamido-3-(1,4-dithian-2-ylmethylamino)propanoate
CID 103264379
1-(1,4-dithian-2-ylmethylamino)-3-(2-methoxyethoxy)propan-2-ol
CID 106990535
N-(1,4-dithian-2-ylmethyl)-1,3-dimethylpiperidin-4-amine
CID 115727339
1-(1,4-dithian-2-yl)-N-[(4-ethylphenyl)methyl]methanamine
CID 113256937
2-(1,4-dithian-2-ylmethylcarbamoyl)cyclobutane-1-carboxylic acid
CID 120976194
1-(4-methylcyclohexyl)-N-[(1-methylpiperidin-4-yl)methyl]methanamine
CID 63243077
tert-butyl N-tert-butyl-N-[2-(1,4-dithian-2-ylmethylamino)ethyl]carbamate
CID 107446153
N-(1,4-dithian-2-ylmethyl)-1-methylpiperidin-4-amine
CID 115727317

Frequently Asked Questions

What is the IUPAC name of N-(1,4-dithian-2-ylmethyl)-1-(4-methylcyclohexyl)methanamine?
The IUPAC name of N-(1,4-dithian-2-ylmethyl)-1-(4-methylcyclohexyl)methanamine (CID 115868552) is N-(1,4-dithian-2-ylmethyl)-1-(4-methylcyclohexyl)methanamine.
What is the SMILES notation for N-(1,4-dithian-2-ylmethyl)-1-(4-methylcyclohexyl)methanamine?
The canonical SMILES for N-(1,4-dithian-2-ylmethyl)-1-(4-methylcyclohexyl)methanamine is CC1CCC(CNCC2CSCCS2)CC1.
What is the InChIKey of N-(1,4-dithian-2-ylmethyl)-1-(4-methylcyclohexyl)methanamine?
The InChIKey is NUYMQHYQAULBLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NS2/c1-11-2-4-12(5-3-11)8-14-9-13-10-15-6-7-16-13/h11-14H,2-10H2,1H3.
What are the key properties of N-(1,4-dithian-2-ylmethyl)-1-(4-methylcyclohexyl)methanamine?
N-(1,4-dithian-2-ylmethyl)-1-(4-methylcyclohexyl)methanamine has a molecular weight of 259.48 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,4-dithian-2-ylmethyl)-1-(4-methylcyclohexyl)methanamine is sourced from PubChem (CID 115868552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).