3-(aminomethyl)-N-(2,2-dicyclopropylethyl)-4,4-dimethylthian-3-amine

C16H30N2S — CID 79948397

IUPAC3-(aminomethyl)-N-(2,2-dicyclopropylethyl)-4,4-dimethylthian-3-amine
SMILESCC1(C)CCSCC1(CN)NCC(C1CC1)C1CC1
InChIInChI=1S/C16H30N2S/c1-15(2)7-8-19-11-16(15,10-17)18-9-14(12-3-4-12)13-5-6-13/h12-14,18H,3-11,17H2,1-2H3
InChIKeyMPAHZIRPWSKPJP-UHFFFAOYSA-N
MW282.50 g/mol
LogP2.87
Rot. Bonds6

About 3-(aminomethyl)-N-(2,2-dicyclopropylethyl)-4,4-dimethylthian-3-amine

3-(aminomethyl)-N-(2,2-dicyclopropylethyl)-4,4-dimethylthian-3-amine (PubChem CID 79948397) has the molecular formula C16H30N2S and a molecular weight of 282.50 g/mol. Its IUPAC name is 3-(aminomethyl)-N-(2,2-dicyclopropylethyl)-4,4-dimethylthian-3-amine.

Molecular Properties

Compound Name3-(aminomethyl)-N-(2,2-dicyclopropylethyl)-4,4-dimethylthian-3-amine
PubChem CID79948397
Molecular FormulaC16H30N2S
Molecular Weight282.50 g/mol
Exact Mass282.21
IUPAC Name3-(aminomethyl)-N-(2,2-dicyclopropylethyl)-4,4-dimethylthian-3-amine
SMILESCC1(C)CCSCC1(CN)NCC(C1CC1)C1CC1
InChIInChI=1S/C16H30N2S/c1-15(2)7-8-19-11-16(15,10-17)18-9-14(12-3-4-12)13-5-6-13/h12-14,18H,3-11,17H2,1-2H3
InChIKeyMPAHZIRPWSKPJP-UHFFFAOYSA-N
XLogP2.87
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.50
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-N-(2,2-dicyclopropylethyl)-4,4-dimethylthian-3-amine?
The IUPAC name of 3-(aminomethyl)-N-(2,2-dicyclopropylethyl)-4,4-dimethylthian-3-amine (CID 79948397) is 3-(aminomethyl)-N-(2,2-dicyclopropylethyl)-4,4-dimethylthian-3-amine.
What is the SMILES notation for 3-(aminomethyl)-N-(2,2-dicyclopropylethyl)-4,4-dimethylthian-3-amine?
The canonical SMILES for 3-(aminomethyl)-N-(2,2-dicyclopropylethyl)-4,4-dimethylthian-3-amine is CC1(C)CCSCC1(CN)NCC(C1CC1)C1CC1.
What is the InChIKey of 3-(aminomethyl)-N-(2,2-dicyclopropylethyl)-4,4-dimethylthian-3-amine?
The InChIKey is MPAHZIRPWSKPJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2S/c1-15(2)7-8-19-11-16(15,10-17)18-9-14(12-3-4-12)13-5-6-13/h12-14,18H,3-11,17H2,1-2H3.
What are the key properties of 3-(aminomethyl)-N-(2,2-dicyclopropylethyl)-4,4-dimethylthian-3-amine?
3-(aminomethyl)-N-(2,2-dicyclopropylethyl)-4,4-dimethylthian-3-amine has a molecular weight of 282.50 g/mol, XLogP of 2.87, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-N-(2,2-dicyclopropylethyl)-4,4-dimethylthian-3-amine is sourced from PubChem (CID 79948397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).