3-(aminomethyl)-N-ethyl-4,4-dimethyl-N-phenylthian-3-amine

C16H26N2S — CID 79948464

IUPAC3-(aminomethyl)-N-ethyl-4,4-dimethyl-N-phenylthian-3-amine
SMILESCCN(c1ccccc1)C1(CN)CSCCC1(C)C
InChIInChI=1S/C16H26N2S/c1-4-18(14-8-6-5-7-9-14)16(12-17)13-19-11-10-15(16,2)3/h5-9H,4,10-13,17H2,1-3H3
InChIKeySKIZITGLHKYMRC-UHFFFAOYSA-N
MW278.46 g/mol
LogP3.37
Rot. Bonds4

About 3-(aminomethyl)-N-ethyl-4,4-dimethyl-N-phenylthian-3-amine

3-(aminomethyl)-N-ethyl-4,4-dimethyl-N-phenylthian-3-amine (PubChem CID 79948464) has the molecular formula C16H26N2S and a molecular weight of 278.46 g/mol. Its IUPAC name is 3-(aminomethyl)-N-ethyl-4,4-dimethyl-N-phenylthian-3-amine.

Molecular Properties

Compound Name3-(aminomethyl)-N-ethyl-4,4-dimethyl-N-phenylthian-3-amine
PubChem CID79948464
Molecular FormulaC16H26N2S
Molecular Weight278.46 g/mol
Exact Mass278.18
IUPAC Name3-(aminomethyl)-N-ethyl-4,4-dimethyl-N-phenylthian-3-amine
SMILESCCN(c1ccccc1)C1(CN)CSCCC1(C)C
InChIInChI=1S/C16H26N2S/c1-4-18(14-8-6-5-7-9-14)16(12-17)13-19-11-10-15(16,2)3/h5-9H,4,10-13,17H2,1-3H3
InChIKeySKIZITGLHKYMRC-UHFFFAOYSA-N
XLogP3.37
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.46
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-N-ethyl-4,4-dimethyl-N-phenylthian-3-amine?
The IUPAC name of 3-(aminomethyl)-N-ethyl-4,4-dimethyl-N-phenylthian-3-amine (CID 79948464) is 3-(aminomethyl)-N-ethyl-4,4-dimethyl-N-phenylthian-3-amine.
What is the SMILES notation for 3-(aminomethyl)-N-ethyl-4,4-dimethyl-N-phenylthian-3-amine?
The canonical SMILES for 3-(aminomethyl)-N-ethyl-4,4-dimethyl-N-phenylthian-3-amine is CCN(c1ccccc1)C1(CN)CSCCC1(C)C.
What is the InChIKey of 3-(aminomethyl)-N-ethyl-4,4-dimethyl-N-phenylthian-3-amine?
The InChIKey is SKIZITGLHKYMRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2S/c1-4-18(14-8-6-5-7-9-14)16(12-17)13-19-11-10-15(16,2)3/h5-9H,4,10-13,17H2,1-3H3.
What are the key properties of 3-(aminomethyl)-N-ethyl-4,4-dimethyl-N-phenylthian-3-amine?
3-(aminomethyl)-N-ethyl-4,4-dimethyl-N-phenylthian-3-amine has a molecular weight of 278.46 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-N-ethyl-4,4-dimethyl-N-phenylthian-3-amine is sourced from PubChem (CID 79948464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).