1-cyclopropyl-N-(1,4-dithian-2-ylmethyl)-2-methylpropan-1-amine

C12H23NS2 — CID 115727439

IUPAC1-cyclopropyl-N-(1,4-dithian-2-ylmethyl)-2-methylpropan-1-amine
SMILESCC(C)C(NCC1CSCCS1)C1CC1
InChIInChI=1S/C12H23NS2/c1-9(2)12(10-3-4-10)13-7-11-8-14-5-6-15-11/h9-13H,3-8H2,1-2H3
InChIKeyXNCAUWXDMLMIHO-UHFFFAOYSA-N
MW245.46 g/mol
LogP2.86
Rot. Bonds5

About 1-cyclopropyl-N-(1,4-dithian-2-ylmethyl)-2-methylpropan-1-amine

1-cyclopropyl-N-(1,4-dithian-2-ylmethyl)-2-methylpropan-1-amine (PubChem CID 115727439) has the molecular formula C12H23NS2 and a molecular weight of 245.46 g/mol. Its IUPAC name is 1-cyclopropyl-N-(1,4-dithian-2-ylmethyl)-2-methylpropan-1-amine.

Molecular Properties

Compound Name1-cyclopropyl-N-(1,4-dithian-2-ylmethyl)-2-methylpropan-1-amine
PubChem CID115727439
Molecular FormulaC12H23NS2
Molecular Weight245.46 g/mol
Exact Mass245.13
IUPAC Name1-cyclopropyl-N-(1,4-dithian-2-ylmethyl)-2-methylpropan-1-amine
SMILESCC(C)C(NCC1CSCCS1)C1CC1
InChIInChI=1S/C12H23NS2/c1-9(2)12(10-3-4-10)13-7-11-8-14-5-6-15-11/h9-13H,3-8H2,1-2H3
InChIKeyXNCAUWXDMLMIHO-UHFFFAOYSA-N
XLogP2.86
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.46
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-cyclopropyl-N-(1,4-dithian-2-ylmethyl)-2-methylpropan-1-amine with MolForge

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Launch Full Analysis

Related Compounds

N-ethyl-2-methyl-1-(thiolan-3-yl)propan-1-amine
CID 105078063
4-(1,4-dithian-2-ylmethylamino)pentan-1-ol
CID 115972534
1-[4-(difluoromethoxy)phenyl]-N-(1,4-dithian-2-ylmethyl)ethanamine
CID 115727418
N-(1,4-dithian-2-ylmethyl)-1-pyridin-3-ylethanamine
CID 115886460
1-(3-chlorophenyl)-N-(1,4-dithian-2-ylmethyl)ethanamine
CID 113262624
N-(1,4-dithian-2-ylmethyl)-1-(3-fluoro-4-methylphenyl)ethanamine
CID 115727305
(2R)-N-(1,4-dithian-2-ylmethyl)-2-hydroxypropanamide
CID 130686027
1-(2,5-dichlorothiophen-3-yl)-N-(1,4-dithian-2-ylmethyl)ethanamine
CID 113262622
1-(4-chlorophenyl)-N-(1,4-dithian-2-ylmethyl)propan-1-amine
CID 115727444
(2R)-2-amino-N-(1,4-dithian-2-ylmethyl)propanamide;hydrochloride
CID 119326363
N-(1,4-dithian-2-ylmethyl)-1-(4-methylcyclohexyl)methanamine
CID 115868552
N-(1,4-dithian-2-ylmethyl)-1-(4-imidazol-1-ylphenyl)ethanamine
CID 115727375

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-N-(1,4-dithian-2-ylmethyl)-2-methylpropan-1-amine?
The IUPAC name of 1-cyclopropyl-N-(1,4-dithian-2-ylmethyl)-2-methylpropan-1-amine (CID 115727439) is 1-cyclopropyl-N-(1,4-dithian-2-ylmethyl)-2-methylpropan-1-amine.
What is the SMILES notation for 1-cyclopropyl-N-(1,4-dithian-2-ylmethyl)-2-methylpropan-1-amine?
The canonical SMILES for 1-cyclopropyl-N-(1,4-dithian-2-ylmethyl)-2-methylpropan-1-amine is CC(C)C(NCC1CSCCS1)C1CC1.
What is the InChIKey of 1-cyclopropyl-N-(1,4-dithian-2-ylmethyl)-2-methylpropan-1-amine?
The InChIKey is XNCAUWXDMLMIHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NS2/c1-9(2)12(10-3-4-10)13-7-11-8-14-5-6-15-11/h9-13H,3-8H2,1-2H3.
What are the key properties of 1-cyclopropyl-N-(1,4-dithian-2-ylmethyl)-2-methylpropan-1-amine?
1-cyclopropyl-N-(1,4-dithian-2-ylmethyl)-2-methylpropan-1-amine has a molecular weight of 245.46 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-N-(1,4-dithian-2-ylmethyl)-2-methylpropan-1-amine is sourced from PubChem (CID 115727439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).