3-(aminomethyl)-N,4,4-trimethyl-N-[(2-methylcyclopropyl)methyl]thian-3-amine

C14H28N2S — CID 79948992

IUPAC3-(aminomethyl)-N,4,4-trimethyl-N-[(2-methylcyclopropyl)methyl]thian-3-amine
SMILESCC1CC1CN(C)C1(CN)CSCCC1(C)C
InChIInChI=1S/C14H28N2S/c1-11-7-12(11)8-16(4)14(9-15)10-17-6-5-13(14,2)3/h11-12H,5-10,15H2,1-4H3
InChIKeySSFACUAKAIPXAS-UHFFFAOYSA-N
MW256.46 g/mol
LogP2.43
Rot. Bonds4

About 3-(aminomethyl)-N,4,4-trimethyl-N-[(2-methylcyclopropyl)methyl]thian-3-amine

3-(aminomethyl)-N,4,4-trimethyl-N-[(2-methylcyclopropyl)methyl]thian-3-amine (PubChem CID 79948992) has the molecular formula C14H28N2S and a molecular weight of 256.46 g/mol. Its IUPAC name is 3-(aminomethyl)-N,4,4-trimethyl-N-[(2-methylcyclopropyl)methyl]thian-3-amine.

Molecular Properties

Compound Name3-(aminomethyl)-N,4,4-trimethyl-N-[(2-methylcyclopropyl)methyl]thian-3-amine
PubChem CID79948992
Molecular FormulaC14H28N2S
Molecular Weight256.46 g/mol
Exact Mass256.20
IUPAC Name3-(aminomethyl)-N,4,4-trimethyl-N-[(2-methylcyclopropyl)methyl]thian-3-amine
SMILESCC1CC1CN(C)C1(CN)CSCCC1(C)C
InChIInChI=1S/C14H28N2S/c1-11-7-12(11)8-16(4)14(9-15)10-17-6-5-13(14,2)3/h11-12H,5-10,15H2,1-4H3
InChIKeySSFACUAKAIPXAS-UHFFFAOYSA-N
XLogP2.43
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.46
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-N,4,4-trimethyl-N-[(2-methylcyclopropyl)methyl]thian-3-amine?
The IUPAC name of 3-(aminomethyl)-N,4,4-trimethyl-N-[(2-methylcyclopropyl)methyl]thian-3-amine (CID 79948992) is 3-(aminomethyl)-N,4,4-trimethyl-N-[(2-methylcyclopropyl)methyl]thian-3-amine.
What is the SMILES notation for 3-(aminomethyl)-N,4,4-trimethyl-N-[(2-methylcyclopropyl)methyl]thian-3-amine?
The canonical SMILES for 3-(aminomethyl)-N,4,4-trimethyl-N-[(2-methylcyclopropyl)methyl]thian-3-amine is CC1CC1CN(C)C1(CN)CSCCC1(C)C.
What is the InChIKey of 3-(aminomethyl)-N,4,4-trimethyl-N-[(2-methylcyclopropyl)methyl]thian-3-amine?
The InChIKey is SSFACUAKAIPXAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2S/c1-11-7-12(11)8-16(4)14(9-15)10-17-6-5-13(14,2)3/h11-12H,5-10,15H2,1-4H3.
What are the key properties of 3-(aminomethyl)-N,4,4-trimethyl-N-[(2-methylcyclopropyl)methyl]thian-3-amine?
3-(aminomethyl)-N,4,4-trimethyl-N-[(2-methylcyclopropyl)methyl]thian-3-amine has a molecular weight of 256.46 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-N,4,4-trimethyl-N-[(2-methylcyclopropyl)methyl]thian-3-amine is sourced from PubChem (CID 79948992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).