3-(aminomethyl)-N,2-dimethyl-N-pentan-3-ylthian-3-amine

C13H28N2S — CID 79956979

IUPAC3-(aminomethyl)-N,2-dimethyl-N-pentan-3-ylthian-3-amine
SMILESCCC(CC)N(C)C1(CN)CCCSC1C
InChIInChI=1S/C13H28N2S/c1-5-12(6-2)15(4)13(10-14)8-7-9-16-11(13)3/h11-12H,5-10,14H2,1-4H3
InChIKeyKZRZGKBDLACHDS-UHFFFAOYSA-N
MW244.45 g/mol
LogP2.72
Rot. Bonds5

About 3-(aminomethyl)-N,2-dimethyl-N-pentan-3-ylthian-3-amine

3-(aminomethyl)-N,2-dimethyl-N-pentan-3-ylthian-3-amine (PubChem CID 79956979) has the molecular formula C13H28N2S and a molecular weight of 244.45 g/mol. Its IUPAC name is 3-(aminomethyl)-N,2-dimethyl-N-pentan-3-ylthian-3-amine.

Molecular Properties

Compound Name3-(aminomethyl)-N,2-dimethyl-N-pentan-3-ylthian-3-amine
PubChem CID79956979
Molecular FormulaC13H28N2S
Molecular Weight244.45 g/mol
Exact Mass244.20
IUPAC Name3-(aminomethyl)-N,2-dimethyl-N-pentan-3-ylthian-3-amine
SMILESCCC(CC)N(C)C1(CN)CCCSC1C
InChIInChI=1S/C13H28N2S/c1-5-12(6-2)15(4)13(10-14)8-7-9-16-11(13)3/h11-12H,5-10,14H2,1-4H3
InChIKeyKZRZGKBDLACHDS-UHFFFAOYSA-N
XLogP2.72
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.45
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(aminomethyl)-N,2-dimethyl-N-(2-propan-2-yloxyethyl)thian-3-amine
CID 81059407
3-(aminomethyl)-2-methyl-N,N-bis(2-methylpropyl)thian-3-amine
CID 79951219
3-(aminomethyl)-2-methyl-N-pentyl-N-propan-2-ylthian-3-amine
CID 79952503
3-(aminomethyl)-N-ethyl-2-methyl-N-propylthian-3-amine
CID 79957162
3-(aminomethyl)-N-[1-(3-chlorophenyl)ethyl]-N,2-dimethylthian-3-amine
CID 79951528
3-(aminomethyl)-N-(2-bicyclo[2.2.1]heptanylmethyl)-N,2-dimethylthian-3-amine
CID 79952322
1-(aminomethyl)-N,2-dimethyl-N-(1-methylsulfanylbutan-2-yl)cyclohexan-1-amine
CID 112658341
1-(aminomethyl)-2,3-dimethyl-N-(2-methylpropyl)-N-pentan-3-ylcyclohexan-1-amine
CID 79483197
3-(aminomethyl)-N,2-dimethyl-N-[(1-methylpyrazol-4-yl)methyl]thian-3-amine
CID 79952313
1-(aminomethyl)-N-butan-2-yl-N,2-dimethylcyclopentan-1-amine
CID 65045613
1-(aminomethyl)-N,4-dimethyl-N-pentan-3-ylcyclohexan-1-amine
CID 43570878
3-(aminomethyl)-N,2-dimethyl-N-(2-pyridin-2-ylethyl)thian-3-amine
CID 79957696

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-N,2-dimethyl-N-pentan-3-ylthian-3-amine?
The IUPAC name of 3-(aminomethyl)-N,2-dimethyl-N-pentan-3-ylthian-3-amine (CID 79956979) is 3-(aminomethyl)-N,2-dimethyl-N-pentan-3-ylthian-3-amine.
What is the SMILES notation for 3-(aminomethyl)-N,2-dimethyl-N-pentan-3-ylthian-3-amine?
The canonical SMILES for 3-(aminomethyl)-N,2-dimethyl-N-pentan-3-ylthian-3-amine is CCC(CC)N(C)C1(CN)CCCSC1C.
What is the InChIKey of 3-(aminomethyl)-N,2-dimethyl-N-pentan-3-ylthian-3-amine?
The InChIKey is KZRZGKBDLACHDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N2S/c1-5-12(6-2)15(4)13(10-14)8-7-9-16-11(13)3/h11-12H,5-10,14H2,1-4H3.
What are the key properties of 3-(aminomethyl)-N,2-dimethyl-N-pentan-3-ylthian-3-amine?
3-(aminomethyl)-N,2-dimethyl-N-pentan-3-ylthian-3-amine has a molecular weight of 244.45 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-N,2-dimethyl-N-pentan-3-ylthian-3-amine is sourced from PubChem (CID 79956979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).