N-(3,5-dimethylcyclohexyl)-1-oxothian-4-amine

C13H25NOS — CID 64734603

IUPACN-(3,5-dimethylcyclohexyl)-1-oxothian-4-amine
SMILESCC1CC(C)CC(NC2CCS(=O)CC2)C1
InChIInChI=1S/C13H25NOS/c1-10-7-11(2)9-13(8-10)14-12-3-5-16(15)6-4-12/h10-14H,3-9H2,1-2H3
InChIKeyUSHGDMHBOUUNLR-UHFFFAOYSA-N
MW243.42 g/mol
LogP2.31
Rot. Bonds2

About N-(3,5-dimethylcyclohexyl)-1-oxothian-4-amine

N-(3,5-dimethylcyclohexyl)-1-oxothian-4-amine (PubChem CID 64734603) has the molecular formula C13H25NOS and a molecular weight of 243.42 g/mol. Its IUPAC name is N-(3,5-dimethylcyclohexyl)-1-oxothian-4-amine.

Molecular Properties

Compound NameN-(3,5-dimethylcyclohexyl)-1-oxothian-4-amine
PubChem CID64734603
Molecular FormulaC13H25NOS
Molecular Weight243.42 g/mol
Exact Mass243.17
IUPAC NameN-(3,5-dimethylcyclohexyl)-1-oxothian-4-amine
SMILESCC1CC(C)CC(NC2CCS(=O)CC2)C1
InChIInChI=1S/C13H25NOS/c1-10-7-11(2)9-13(8-10)14-12-3-5-16(15)6-4-12/h10-14H,3-9H2,1-2H3
InChIKeyUSHGDMHBOUUNLR-UHFFFAOYSA-N
XLogP2.31
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.42
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethylcyclohexyl)-1-oxothian-4-amine?
The IUPAC name of N-(3,5-dimethylcyclohexyl)-1-oxothian-4-amine (CID 64734603) is N-(3,5-dimethylcyclohexyl)-1-oxothian-4-amine.
What is the SMILES notation for N-(3,5-dimethylcyclohexyl)-1-oxothian-4-amine?
The canonical SMILES for N-(3,5-dimethylcyclohexyl)-1-oxothian-4-amine is CC1CC(C)CC(NC2CCS(=O)CC2)C1.
What is the InChIKey of N-(3,5-dimethylcyclohexyl)-1-oxothian-4-amine?
The InChIKey is USHGDMHBOUUNLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NOS/c1-10-7-11(2)9-13(8-10)14-12-3-5-16(15)6-4-12/h10-14H,3-9H2,1-2H3.
What are the key properties of N-(3,5-dimethylcyclohexyl)-1-oxothian-4-amine?
N-(3,5-dimethylcyclohexyl)-1-oxothian-4-amine has a molecular weight of 243.42 g/mol, XLogP of 2.31, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethylcyclohexyl)-1-oxothian-4-amine is sourced from PubChem (CID 64734603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).