4-[1-(aminomethyl)cyclohexyl]benzenethiol

C13H19NS — CID 154826557

IUPAC4-[1-(aminomethyl)cyclohexyl]benzenethiol
SMILESNCC1(c2ccc(S)cc2)CCCCC1
InChIInChI=1S/C13H19NS/c14-10-13(8-2-1-3-9-13)11-4-6-12(15)7-5-11/h4-7,15H,1-3,8-10,14H2
InChIKeyYVGSPKGBZGDVGM-UHFFFAOYSA-N
MW221.37 g/mol
LogP3.14
Rot. Bonds2

About 4-[1-(aminomethyl)cyclohexyl]benzenethiol

4-[1-(aminomethyl)cyclohexyl]benzenethiol (PubChem CID 154826557) has the molecular formula C13H19NS and a molecular weight of 221.37 g/mol. Its IUPAC name is 4-[1-(aminomethyl)cyclohexyl]benzenethiol.

Molecular Properties

Compound Name4-[1-(aminomethyl)cyclohexyl]benzenethiol
PubChem CID154826557
Molecular FormulaC13H19NS
Molecular Weight221.37 g/mol
Exact Mass221.12
IUPAC Name4-[1-(aminomethyl)cyclohexyl]benzenethiol
SMILESNCC1(c2ccc(S)cc2)CCCCC1
InChIInChI=1S/C13H19NS/c14-10-13(8-2-1-3-9-13)11-4-6-12(15)7-5-11/h4-7,15H,1-3,8-10,14H2
InChIKeyYVGSPKGBZGDVGM-UHFFFAOYSA-N
XLogP3.14
TPSA26.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.37
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

[1-(4-chlorophenyl)cycloheptyl]methanamine
CID 28937852
[1-(4-propylphenyl)cyclohexyl]methanamine
CID 82495619
[1-(4-bromophenyl)cyclopentyl]methanamine
CID 43119067
[1-[4-(fluoromethyl)phenyl]cyclohexyl]methanamine
CID 117316928
[4-[1-(aminomethyl)cyclohexyl]phenyl]boronic acid
CID 82070647
[1-(4-ethylphenyl)cyclopentyl]methanamine
CID 82491828
[1-(4-pyrrolidin-1-ylphenyl)cyclohexyl]methanamine
CID 117400102
[1-[4-(2-methoxypropyl)phenyl]cyclohexyl]methanamine
CID 117408640
[1-(4-cyclobutyloxyphenyl)cyclohexyl]methanamine
CID 117402976
[1-[4-(difluoromethoxy)phenyl]cycloheptyl]methanamine
CID 28937862
[1-[4-[1-(methylsulfonylmethyl)cyclopropyl]phenyl]cyclohexyl]methanamine
CID 117113431
[1-(3,4-dimethylphenyl)cyclohexyl]methanamine
CID 62899225

Frequently Asked Questions

What is the IUPAC name of 4-[1-(aminomethyl)cyclohexyl]benzenethiol?
The IUPAC name of 4-[1-(aminomethyl)cyclohexyl]benzenethiol (CID 154826557) is 4-[1-(aminomethyl)cyclohexyl]benzenethiol.
What is the SMILES notation for 4-[1-(aminomethyl)cyclohexyl]benzenethiol?
The canonical SMILES for 4-[1-(aminomethyl)cyclohexyl]benzenethiol is NCC1(c2ccc(S)cc2)CCCCC1.
What is the InChIKey of 4-[1-(aminomethyl)cyclohexyl]benzenethiol?
The InChIKey is YVGSPKGBZGDVGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NS/c14-10-13(8-2-1-3-9-13)11-4-6-12(15)7-5-11/h4-7,15H,1-3,8-10,14H2.
What are the key properties of 4-[1-(aminomethyl)cyclohexyl]benzenethiol?
4-[1-(aminomethyl)cyclohexyl]benzenethiol has a molecular weight of 221.37 g/mol, XLogP of 3.14, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(aminomethyl)cyclohexyl]benzenethiol is sourced from PubChem (CID 154826557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).