3-(aminomethyl)-N-[(4-fluorophenyl)methyl]-N,4,4-trimethylthian-3-amine

C16H25FN2S — CID 79949070

IUPAC3-(aminomethyl)-N-[(4-fluorophenyl)methyl]-N,4,4-trimethylthian-3-amine
SMILESCN(Cc1ccc(F)cc1)C1(CN)CSCCC1(C)C
InChIInChI=1S/C16H25FN2S/c1-15(2)8-9-20-12-16(15,11-18)19(3)10-13-4-6-14(17)7-5-13/h4-7H,8-12,18H2,1-3H3
InChIKeySPBQGGZDWLPRFM-UHFFFAOYSA-N
MW296.45 g/mol
LogP3.12
Rot. Bonds4

About 3-(aminomethyl)-N-[(4-fluorophenyl)methyl]-N,4,4-trimethylthian-3-amine

3-(aminomethyl)-N-[(4-fluorophenyl)methyl]-N,4,4-trimethylthian-3-amine (PubChem CID 79949070) has the molecular formula C16H25FN2S and a molecular weight of 296.45 g/mol. Its IUPAC name is 3-(aminomethyl)-N-[(4-fluorophenyl)methyl]-N,4,4-trimethylthian-3-amine.

Molecular Properties

Compound Name3-(aminomethyl)-N-[(4-fluorophenyl)methyl]-N,4,4-trimethylthian-3-amine
PubChem CID79949070
Molecular FormulaC16H25FN2S
Molecular Weight296.45 g/mol
Exact Mass296.17
IUPAC Name3-(aminomethyl)-N-[(4-fluorophenyl)methyl]-N,4,4-trimethylthian-3-amine
SMILESCN(Cc1ccc(F)cc1)C1(CN)CSCCC1(C)C
InChIInChI=1S/C16H25FN2S/c1-15(2)8-9-20-12-16(15,11-18)19(3)10-13-4-6-14(17)7-5-13/h4-7H,8-12,18H2,1-3H3
InChIKeySPBQGGZDWLPRFM-UHFFFAOYSA-N
XLogP3.12
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.45
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(aminomethyl)-N-[(4-fluorophenyl)methyl]-N-methylcyclopropan-1-amine
CID 106661092
3-(aminomethyl)-N-ethyl-4,4-dimethyl-N-phenylthian-3-amine
CID 79948464
3-(aminomethyl)-N,4,4-trimethyl-N-pentan-2-ylthian-3-amine
CID 79948724
3-(aminomethyl)-N-benzyl-N-methylthian-3-amine
CID 62871840
1-(aminomethyl)-N-[(4-fluorophenyl)methyl]-N,2,4,4-tetramethylcyclopentan-1-amine
CID 106663019
N'-[(4-fluorophenyl)methyl]-N'-methylmethanediamine
CID 115225832
4-(aminomethyl)-N-[(4-methoxyphenyl)methyl]-N-methylthian-4-amine
CID 54981505
1-[2-[(4-fluorophenyl)methyl-methylamino]ethyl]cyclopentan-1-amine
CID 64679516
N-[1-(aminomethyl)-2,2-dimethylcyclohexyl]-3-fluoro-N-methylaniline
CID 79848165
N'-[(4-fluorophenyl)methyl]-N'-methyl-N-(2-methylpropyl)ethane-1,2-diamine
CID 62413226
2-[3-(4-fluorophenyl)thiolan-3-yl]ethanamine
CID 83823369
1-N-[(4-fluorophenyl)methyl]-1-N-methylcyclopentane-1,2-diamine
CID 61413397

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-N-[(4-fluorophenyl)methyl]-N,4,4-trimethylthian-3-amine?
The IUPAC name of 3-(aminomethyl)-N-[(4-fluorophenyl)methyl]-N,4,4-trimethylthian-3-amine (CID 79949070) is 3-(aminomethyl)-N-[(4-fluorophenyl)methyl]-N,4,4-trimethylthian-3-amine.
What is the SMILES notation for 3-(aminomethyl)-N-[(4-fluorophenyl)methyl]-N,4,4-trimethylthian-3-amine?
The canonical SMILES for 3-(aminomethyl)-N-[(4-fluorophenyl)methyl]-N,4,4-trimethylthian-3-amine is CN(Cc1ccc(F)cc1)C1(CN)CSCCC1(C)C.
What is the InChIKey of 3-(aminomethyl)-N-[(4-fluorophenyl)methyl]-N,4,4-trimethylthian-3-amine?
The InChIKey is SPBQGGZDWLPRFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25FN2S/c1-15(2)8-9-20-12-16(15,11-18)19(3)10-13-4-6-14(17)7-5-13/h4-7H,8-12,18H2,1-3H3.
What are the key properties of 3-(aminomethyl)-N-[(4-fluorophenyl)methyl]-N,4,4-trimethylthian-3-amine?
3-(aminomethyl)-N-[(4-fluorophenyl)methyl]-N,4,4-trimethylthian-3-amine has a molecular weight of 296.45 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-N-[(4-fluorophenyl)methyl]-N,4,4-trimethylthian-3-amine is sourced from PubChem (CID 79949070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).