2-amino-5-[[4-(methylamino)cyclohexyl]methyl]benzenethiol

C14H22N2S — CID 116998405

IUPAC2-amino-5-[[4-(methylamino)cyclohexyl]methyl]benzenethiol
SMILESCNC1CCC(Cc2ccc(N)c(S)c2)CC1
InChIInChI=1S/C14H22N2S/c1-16-12-5-2-10(3-6-12)8-11-4-7-13(15)14(17)9-11/h4,7,9-10,12,16-17H,2-3,5-6,8,15H2,1H3
InChIKeyLMBQEQFBKUXJCZ-UHFFFAOYSA-N
MW250.41 g/mol
LogP2.88
Rot. Bonds3

About 2-amino-5-[[4-(methylamino)cyclohexyl]methyl]benzenethiol

2-amino-5-[[4-(methylamino)cyclohexyl]methyl]benzenethiol (PubChem CID 116998405) has the molecular formula C14H22N2S and a molecular weight of 250.41 g/mol. Its IUPAC name is 2-amino-5-[[4-(methylamino)cyclohexyl]methyl]benzenethiol.

Molecular Properties

Compound Name2-amino-5-[[4-(methylamino)cyclohexyl]methyl]benzenethiol
PubChem CID116998405
Molecular FormulaC14H22N2S
Molecular Weight250.41 g/mol
Exact Mass250.15
IUPAC Name2-amino-5-[[4-(methylamino)cyclohexyl]methyl]benzenethiol
SMILESCNC1CCC(Cc2ccc(N)c(S)c2)CC1
InChIInChI=1S/C14H22N2S/c1-16-12-5-2-10(3-6-12)8-11-4-7-13(15)14(17)9-11/h4,7,9-10,12,16-17H,2-3,5-6,8,15H2,1H3
InChIKeyLMBQEQFBKUXJCZ-UHFFFAOYSA-N
XLogP2.88
TPSA38.05 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.41
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(cyclopropylmethyl)-2-methylaniline
CID 131504223
N-methyl-4-[(6-methylnaphthalen-2-yl)methyl]cyclohexan-1-amine
CID 116926389
4-[(4-fluoro-3-methylphenyl)methyl]-N-methylcyclohexan-1-amine
CID 116926309
4-[(3-fluorophenyl)methyl]-N-methylcyclohexan-1-amine
CID 116926377
4-[(4-tert-butylphenyl)methyl]-N-methylcyclohexan-1-amine
CID 116926303
N-methyl-4-[(4-methylsulfanylphenyl)methyl]cyclohexan-1-amine
CID 116926358
5-[[4-(methylamino)cyclohexyl]methyl]-1,3-dihydrobenzimidazol-2-one
CID 116926363
N-methyl-4-(pyridin-4-ylmethyl)cyclohexan-1-amine
CID 73440193
2-chloro-4-[[4-(methylamino)cyclohexyl]methyl]benzonitrile
CID 163995669
4-(1,3-benzoxazol-6-ylmethyl)-N-methylcyclohexan-1-amine
CID 116926361
5-[[4-(methylamino)cyclohexyl]methyl]-1,3-dihydroindol-2-one
CID 116926337
4-[(4-butan-2-ylphenyl)methyl]-N-methylcyclohexan-1-amine
CID 116926323

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[[4-(methylamino)cyclohexyl]methyl]benzenethiol?
The IUPAC name of 2-amino-5-[[4-(methylamino)cyclohexyl]methyl]benzenethiol (CID 116998405) is 2-amino-5-[[4-(methylamino)cyclohexyl]methyl]benzenethiol.
What is the SMILES notation for 2-amino-5-[[4-(methylamino)cyclohexyl]methyl]benzenethiol?
The canonical SMILES for 2-amino-5-[[4-(methylamino)cyclohexyl]methyl]benzenethiol is CNC1CCC(Cc2ccc(N)c(S)c2)CC1.
What is the InChIKey of 2-amino-5-[[4-(methylamino)cyclohexyl]methyl]benzenethiol?
The InChIKey is LMBQEQFBKUXJCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2S/c1-16-12-5-2-10(3-6-12)8-11-4-7-13(15)14(17)9-11/h4,7,9-10,12,16-17H,2-3,5-6,8,15H2,1H3.
What are the key properties of 2-amino-5-[[4-(methylamino)cyclohexyl]methyl]benzenethiol?
2-amino-5-[[4-(methylamino)cyclohexyl]methyl]benzenethiol has a molecular weight of 250.41 g/mol, XLogP of 2.88, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[[4-(methylamino)cyclohexyl]methyl]benzenethiol is sourced from PubChem (CID 116998405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).