3-(aminomethyl)-N,N-bis(3-methylbutyl)thian-3-amine

C16H34N2S — CID 107869460

IUPAC3-(aminomethyl)-N,N-bis(3-methylbutyl)thian-3-amine
SMILESCC(C)CCN(CCC(C)C)C1(CN)CCCSC1
InChIInChI=1S/C16H34N2S/c1-14(2)6-9-18(10-7-15(3)4)16(12-17)8-5-11-19-13-16/h14-15H,5-13,17H2,1-4H3
InChIKeyMQFJVMVUPRGNMF-UHFFFAOYSA-N
MW286.53 g/mol
LogP3.61
Rot. Bonds8

About 3-(aminomethyl)-N,N-bis(3-methylbutyl)thian-3-amine

3-(aminomethyl)-N,N-bis(3-methylbutyl)thian-3-amine (PubChem CID 107869460) has the molecular formula C16H34N2S and a molecular weight of 286.53 g/mol. Its IUPAC name is 3-(aminomethyl)-N,N-bis(3-methylbutyl)thian-3-amine.

Molecular Properties

Compound Name3-(aminomethyl)-N,N-bis(3-methylbutyl)thian-3-amine
PubChem CID107869460
Molecular FormulaC16H34N2S
Molecular Weight286.53 g/mol
Exact Mass286.24
IUPAC Name3-(aminomethyl)-N,N-bis(3-methylbutyl)thian-3-amine
SMILESCC(C)CCN(CCC(C)C)C1(CN)CCCSC1
InChIInChI=1S/C16H34N2S/c1-14(2)6-9-18(10-7-15(3)4)16(12-17)8-5-11-19-13-16/h14-15H,5-13,17H2,1-4H3
InChIKeyMQFJVMVUPRGNMF-UHFFFAOYSA-N
XLogP3.61
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.53
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-N,N-bis(3-methylbutyl)thian-3-amine?
The IUPAC name of 3-(aminomethyl)-N,N-bis(3-methylbutyl)thian-3-amine (CID 107869460) is 3-(aminomethyl)-N,N-bis(3-methylbutyl)thian-3-amine.
What is the SMILES notation for 3-(aminomethyl)-N,N-bis(3-methylbutyl)thian-3-amine?
The canonical SMILES for 3-(aminomethyl)-N,N-bis(3-methylbutyl)thian-3-amine is CC(C)CCN(CCC(C)C)C1(CN)CCCSC1.
What is the InChIKey of 3-(aminomethyl)-N,N-bis(3-methylbutyl)thian-3-amine?
The InChIKey is MQFJVMVUPRGNMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34N2S/c1-14(2)6-9-18(10-7-15(3)4)16(12-17)8-5-11-19-13-16/h14-15H,5-13,17H2,1-4H3.
What are the key properties of 3-(aminomethyl)-N,N-bis(3-methylbutyl)thian-3-amine?
3-(aminomethyl)-N,N-bis(3-methylbutyl)thian-3-amine has a molecular weight of 286.53 g/mol, XLogP of 3.61, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-N,N-bis(3-methylbutyl)thian-3-amine is sourced from PubChem (CID 107869460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).