2-amino-3-[[cyclohexyl(methyl)amino]methyl]-5-(methylaminomethyl)cyclohexa-2,4-diene-1-thiol

C16H29N3S — CID 163634676

IUPAC2-amino-3-[[cyclohexyl(methyl)amino]methyl]-5-(methylaminomethyl)cyclohexa-2,4-diene-1-thiol
SMILESCNCC1=CC(CN(C)C2CCCCC2)=C(N)C(S)C1
InChIInChI=1S/C16H29N3S/c1-18-10-12-8-13(16(17)15(20)9-12)11-19(2)14-6-4-3-5-7-14/h8,14-15,18,20H,3-7,9-11,17H2,1-2H3
InChIKeyHZBJRKCMKRKGTB-UHFFFAOYSA-N
MW295.50 g/mol
LogP2.31
Rot. Bonds5

About 2-amino-3-[[cyclohexyl(methyl)amino]methyl]-5-(methylaminomethyl)cyclohexa-2,4-diene-1-thiol

2-amino-3-[[cyclohexyl(methyl)amino]methyl]-5-(methylaminomethyl)cyclohexa-2,4-diene-1-thiol (PubChem CID 163634676) has the molecular formula C16H29N3S and a molecular weight of 295.50 g/mol. Its IUPAC name is 2-amino-3-[[cyclohexyl(methyl)amino]methyl]-5-(methylaminomethyl)cyclohexa-2,4-diene-1-thiol.

Molecular Properties

Compound Name2-amino-3-[[cyclohexyl(methyl)amino]methyl]-5-(methylaminomethyl)cyclohexa-2,4-diene-1-thiol
PubChem CID163634676
Molecular FormulaC16H29N3S
Molecular Weight295.50 g/mol
Exact Mass295.21
IUPAC Name2-amino-3-[[cyclohexyl(methyl)amino]methyl]-5-(methylaminomethyl)cyclohexa-2,4-diene-1-thiol
SMILESCNCC1=CC(CN(C)C2CCCCC2)=C(N)C(S)C1
InChIInChI=1S/C16H29N3S/c1-18-10-12-8-13(16(17)15(20)9-12)11-19(2)14-6-4-3-5-7-14/h8,14-15,18,20H,3-7,9-11,17H2,1-2H3
InChIKeyHZBJRKCMKRKGTB-UHFFFAOYSA-N
XLogP2.31
TPSA41.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.50
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-amino-3-[[cyclohexyl(methyl)amino]methyl]-5-(methylaminomethyl)cyclohexa-2,4-diene-1-thiol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[[cyclohexyl(methyl)amino]methyl]-5-(methylaminomethyl)cyclohexa-2,4-diene-1-thiol?
The IUPAC name of 2-amino-3-[[cyclohexyl(methyl)amino]methyl]-5-(methylaminomethyl)cyclohexa-2,4-diene-1-thiol (CID 163634676) is 2-amino-3-[[cyclohexyl(methyl)amino]methyl]-5-(methylaminomethyl)cyclohexa-2,4-diene-1-thiol.
What is the SMILES notation for 2-amino-3-[[cyclohexyl(methyl)amino]methyl]-5-(methylaminomethyl)cyclohexa-2,4-diene-1-thiol?
The canonical SMILES for 2-amino-3-[[cyclohexyl(methyl)amino]methyl]-5-(methylaminomethyl)cyclohexa-2,4-diene-1-thiol is CNCC1=CC(CN(C)C2CCCCC2)=C(N)C(S)C1.
What is the InChIKey of 2-amino-3-[[cyclohexyl(methyl)amino]methyl]-5-(methylaminomethyl)cyclohexa-2,4-diene-1-thiol?
The InChIKey is HZBJRKCMKRKGTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3S/c1-18-10-12-8-13(16(17)15(20)9-12)11-19(2)14-6-4-3-5-7-14/h8,14-15,18,20H,3-7,9-11,17H2,1-2H3.
What are the key properties of 2-amino-3-[[cyclohexyl(methyl)amino]methyl]-5-(methylaminomethyl)cyclohexa-2,4-diene-1-thiol?
2-amino-3-[[cyclohexyl(methyl)amino]methyl]-5-(methylaminomethyl)cyclohexa-2,4-diene-1-thiol has a molecular weight of 295.50 g/mol, XLogP of 2.31, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[[cyclohexyl(methyl)amino]methyl]-5-(methylaminomethyl)cyclohexa-2,4-diene-1-thiol is sourced from PubChem (CID 163634676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).