3-(aminomethyl)-N-(4-chlorophenyl)-5,5-dimethylthian-3-amine

C14H21ClN2S — CID 79958846

IUPAC3-(aminomethyl)-N-(4-chlorophenyl)-5,5-dimethylthian-3-amine
SMILESCC1(C)CSCC(CN)(Nc2ccc(Cl)cc2)C1
InChIInChI=1S/C14H21ClN2S/c1-13(2)7-14(8-16,10-18-9-13)17-12-5-3-11(15)4-6-12/h3-6,17H,7-10,16H2,1-2H3
InChIKeyNFBFPNJUHFFYBY-UHFFFAOYSA-N
MW284.86 g/mol
LogP3.61
Rot. Bonds3

About 3-(aminomethyl)-N-(4-chlorophenyl)-5,5-dimethylthian-3-amine

3-(aminomethyl)-N-(4-chlorophenyl)-5,5-dimethylthian-3-amine (PubChem CID 79958846) has the molecular formula C14H21ClN2S and a molecular weight of 284.86 g/mol. Its IUPAC name is 3-(aminomethyl)-N-(4-chlorophenyl)-5,5-dimethylthian-3-amine.

Molecular Properties

Compound Name3-(aminomethyl)-N-(4-chlorophenyl)-5,5-dimethylthian-3-amine
PubChem CID79958846
Molecular FormulaC14H21ClN2S
Molecular Weight284.86 g/mol
Exact Mass284.11
IUPAC Name3-(aminomethyl)-N-(4-chlorophenyl)-5,5-dimethylthian-3-amine
SMILESCC1(C)CSCC(CN)(Nc2ccc(Cl)cc2)C1
InChIInChI=1S/C14H21ClN2S/c1-13(2)7-14(8-16,10-18-9-13)17-12-5-3-11(15)4-6-12/h3-6,17H,7-10,16H2,1-2H3
InChIKeyNFBFPNJUHFFYBY-UHFFFAOYSA-N
XLogP3.61
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.86
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-N-(4-chlorophenyl)-5,5-dimethylthian-3-amine?
The IUPAC name of 3-(aminomethyl)-N-(4-chlorophenyl)-5,5-dimethylthian-3-amine (CID 79958846) is 3-(aminomethyl)-N-(4-chlorophenyl)-5,5-dimethylthian-3-amine.
What is the SMILES notation for 3-(aminomethyl)-N-(4-chlorophenyl)-5,5-dimethylthian-3-amine?
The canonical SMILES for 3-(aminomethyl)-N-(4-chlorophenyl)-5,5-dimethylthian-3-amine is CC1(C)CSCC(CN)(Nc2ccc(Cl)cc2)C1.
What is the InChIKey of 3-(aminomethyl)-N-(4-chlorophenyl)-5,5-dimethylthian-3-amine?
The InChIKey is NFBFPNJUHFFYBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN2S/c1-13(2)7-14(8-16,10-18-9-13)17-12-5-3-11(15)4-6-12/h3-6,17H,7-10,16H2,1-2H3.
What are the key properties of 3-(aminomethyl)-N-(4-chlorophenyl)-5,5-dimethylthian-3-amine?
3-(aminomethyl)-N-(4-chlorophenyl)-5,5-dimethylthian-3-amine has a molecular weight of 284.86 g/mol, XLogP of 3.61, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-N-(4-chlorophenyl)-5,5-dimethylthian-3-amine is sourced from PubChem (CID 79958846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).