4-[(4-aminocyclohexyl)methylamino]benzenethiol

C13H20N2S — CID 59230358

IUPAC4-[(4-aminocyclohexyl)methylamino]benzenethiol
SMILESNC1CCC(CNc2ccc(S)cc2)CC1
InChIInChI=1S/C13H20N2S/c14-11-3-1-10(2-4-11)9-15-12-5-7-13(16)8-6-12/h5-8,10-11,15-16H,1-4,9,14H2
InChIKeyFTNXIPWJYLVVRE-UHFFFAOYSA-N
MW236.38 g/mol
LogP2.90
Rot. Bonds3

About 4-[(4-aminocyclohexyl)methylamino]benzenethiol

4-[(4-aminocyclohexyl)methylamino]benzenethiol (PubChem CID 59230358) has the molecular formula C13H20N2S and a molecular weight of 236.38 g/mol. Its IUPAC name is 4-[(4-aminocyclohexyl)methylamino]benzenethiol.

Molecular Properties

Compound Name4-[(4-aminocyclohexyl)methylamino]benzenethiol
PubChem CID59230358
Molecular FormulaC13H20N2S
Molecular Weight236.38 g/mol
Exact Mass236.13
IUPAC Name4-[(4-aminocyclohexyl)methylamino]benzenethiol
SMILESNC1CCC(CNc2ccc(S)cc2)CC1
InChIInChI=1S/C13H20N2S/c14-11-3-1-10(2-4-11)9-15-12-5-7-13(16)8-6-12/h5-8,10-11,15-16H,1-4,9,14H2
InChIKeyFTNXIPWJYLVVRE-UHFFFAOYSA-N
XLogP2.90
TPSA38.05 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.38
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-cyclohexyl-4-(diethylamino)benzenecarbothioamide
CID 1263105
N-(2-Ethylhexyl)aniline
CID 61484
N-cyclohexyl-4-(dimethylamino)benzenecarbothioamide
CID 972135
N-(3-methylcyclohexyl)aniline
CID 4711890
4-(Benzylamino)benzenecarbothioamide
CID 3008552
4-sec-Butylamino-thiobenzamide
CID 3008549
4-(1-Methyl-butylamino)-thiobenzamide
CID 3008551
N-(cyclohexylmethyl)-4-fluoroaniline
CID 18778542
N-(cyclohexylmethyl)aniline
CID 10888722
N-(1-cyclohexylethyl)aniline
CID 11344723
N-cyclohexyl-4-methylaniline
CID 11424045
Benzenamine, N-(2-methylcyclohexyl)-
CID 4712370

Frequently Asked Questions

What is the IUPAC name of 4-[(4-aminocyclohexyl)methylamino]benzenethiol?
The IUPAC name of 4-[(4-aminocyclohexyl)methylamino]benzenethiol (CID 59230358) is 4-[(4-aminocyclohexyl)methylamino]benzenethiol.
What is the SMILES notation for 4-[(4-aminocyclohexyl)methylamino]benzenethiol?
The canonical SMILES for 4-[(4-aminocyclohexyl)methylamino]benzenethiol is NC1CCC(CNc2ccc(S)cc2)CC1.
What is the InChIKey of 4-[(4-aminocyclohexyl)methylamino]benzenethiol?
The InChIKey is FTNXIPWJYLVVRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2S/c14-11-3-1-10(2-4-11)9-15-12-5-7-13(16)8-6-12/h5-8,10-11,15-16H,1-4,9,14H2.
What are the key properties of 4-[(4-aminocyclohexyl)methylamino]benzenethiol?
4-[(4-aminocyclohexyl)methylamino]benzenethiol has a molecular weight of 236.38 g/mol, XLogP of 2.90, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-aminocyclohexyl)methylamino]benzenethiol is sourced from PubChem (CID 59230358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).