3-(aminomethyl)-N-cyclopropyl-4,4-dimethyl-N-(3-methylbutyl)thian-3-amine

C16H32N2S — CID 79948217

IUPAC3-(aminomethyl)-N-cyclopropyl-4,4-dimethyl-N-(3-methylbutyl)thian-3-amine
SMILESCC(C)CCN(C1CC1)C1(CN)CSCCC1(C)C
InChIInChI=1S/C16H32N2S/c1-13(2)7-9-18(14-5-6-14)16(11-17)12-19-10-8-15(16,3)4/h13-14H,5-12,17H2,1-4H3
InChIKeyBFMVKDFLVCAPOZ-UHFFFAOYSA-N
MW284.51 g/mol
LogP3.36
Rot. Bonds6

About 3-(aminomethyl)-N-cyclopropyl-4,4-dimethyl-N-(3-methylbutyl)thian-3-amine

3-(aminomethyl)-N-cyclopropyl-4,4-dimethyl-N-(3-methylbutyl)thian-3-amine (PubChem CID 79948217) has the molecular formula C16H32N2S and a molecular weight of 284.51 g/mol. Its IUPAC name is 3-(aminomethyl)-N-cyclopropyl-4,4-dimethyl-N-(3-methylbutyl)thian-3-amine.

Molecular Properties

Compound Name3-(aminomethyl)-N-cyclopropyl-4,4-dimethyl-N-(3-methylbutyl)thian-3-amine
PubChem CID79948217
Molecular FormulaC16H32N2S
Molecular Weight284.51 g/mol
Exact Mass284.23
IUPAC Name3-(aminomethyl)-N-cyclopropyl-4,4-dimethyl-N-(3-methylbutyl)thian-3-amine
SMILESCC(C)CCN(C1CC1)C1(CN)CSCCC1(C)C
InChIInChI=1S/C16H32N2S/c1-13(2)7-9-18(14-5-6-14)16(11-17)12-19-10-8-15(16,3)4/h13-14H,5-12,17H2,1-4H3
InChIKeyBFMVKDFLVCAPOZ-UHFFFAOYSA-N
XLogP3.36
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.51
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(aminomethyl)-N,4,4-trimethyl-N-pentan-2-ylthian-3-amine
CID 79948724
1-(aminomethyl)-N-cyclopropyl-3,3-dimethyl-N-(3-methylbutyl)cyclohexan-1-amine
CID 78993851
3-(aminomethyl)-N,4,4-trimethyl-N-[(2-methylcyclopropyl)methyl]thian-3-amine
CID 79948992
1-(aminomethyl)-N-cyclopropyl-3-ethyl-N-(3-methylbutyl)cyclopentan-1-amine
CID 78995833
1-(aminomethyl)-N-cyclopropyl-N-ethyl-2,2-dimethylcyclohexan-1-amine
CID 79836655
3-(aminomethyl)-N,N-bis(3-methylbutyl)thian-3-amine
CID 107869460
3-(aminomethyl)-N-ethyl-4,4-dimethyl-N-phenylthian-3-amine
CID 79948464
N-[1-(aminomethyl)-2,2-dimethylcyclopentyl]-N-ethylcyclohexanamine
CID 79856769
3-(aminomethyl)-4,4-dimethyl-N-propan-2-yl-N-(thiophen-2-ylmethyl)thian-3-amine
CID 79947969
3-(aminomethyl)-N-[(4-fluorophenyl)methyl]-N,4,4-trimethylthian-3-amine
CID 79949070
4-(aminomethyl)-3,3-dimethylthian-4-ol
CID 83906129
N-cyclopropyl-N-(3-methylbutyl)-1-(thiolan-3-yl)ethane-1,2-diamine
CID 107132682

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-N-cyclopropyl-4,4-dimethyl-N-(3-methylbutyl)thian-3-amine?
The IUPAC name of 3-(aminomethyl)-N-cyclopropyl-4,4-dimethyl-N-(3-methylbutyl)thian-3-amine (CID 79948217) is 3-(aminomethyl)-N-cyclopropyl-4,4-dimethyl-N-(3-methylbutyl)thian-3-amine.
What is the SMILES notation for 3-(aminomethyl)-N-cyclopropyl-4,4-dimethyl-N-(3-methylbutyl)thian-3-amine?
The canonical SMILES for 3-(aminomethyl)-N-cyclopropyl-4,4-dimethyl-N-(3-methylbutyl)thian-3-amine is CC(C)CCN(C1CC1)C1(CN)CSCCC1(C)C.
What is the InChIKey of 3-(aminomethyl)-N-cyclopropyl-4,4-dimethyl-N-(3-methylbutyl)thian-3-amine?
The InChIKey is BFMVKDFLVCAPOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N2S/c1-13(2)7-9-18(14-5-6-14)16(11-17)12-19-10-8-15(16,3)4/h13-14H,5-12,17H2,1-4H3.
What are the key properties of 3-(aminomethyl)-N-cyclopropyl-4,4-dimethyl-N-(3-methylbutyl)thian-3-amine?
3-(aminomethyl)-N-cyclopropyl-4,4-dimethyl-N-(3-methylbutyl)thian-3-amine has a molecular weight of 284.51 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-N-cyclopropyl-4,4-dimethyl-N-(3-methylbutyl)thian-3-amine is sourced from PubChem (CID 79948217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).