methanamine;methanethiol;2,3,4,7-tetrahydro-1H-azepine

C8H20N2S — CID 162765406

IUPACmethanamine;methanethiol;2,3,4,7-tetrahydro-1H-azepine
SMILESC1=CCNCCC1.CN.CS
InChIInChI=1S/C6H11N.CH5N.CH4S/c1-2-4-6-7-5-3-1;2*1-2/h1,3,7H,2,4-6H2;2H2,1H3;2H,1H3
InChIKeyMNGDMFBYSSWDBW-UHFFFAOYSA-N
MW176.33 g/mol
LogP1.05
Rot. Bonds

About methanamine;methanethiol;2,3,4,7-tetrahydro-1H-azepine

methanamine;methanethiol;2,3,4,7-tetrahydro-1H-azepine (PubChem CID 162765406) has the molecular formula C8H20N2S and a molecular weight of 176.33 g/mol. Its IUPAC name is methanamine;methanethiol;2,3,4,7-tetrahydro-1H-azepine.

Molecular Properties

Compound Namemethanamine;methanethiol;2,3,4,7-tetrahydro-1H-azepine
PubChem CID162765406
Molecular FormulaC8H20N2S
Molecular Weight176.33 g/mol
Exact Mass176.13
IUPAC Namemethanamine;methanethiol;2,3,4,7-tetrahydro-1H-azepine
SMILESC1=CCNCCC1.CN.CS
InChIInChI=1S/C6H11N.CH5N.CH4S/c1-2-4-6-7-5-3-1;2*1-2/h1,3,7H,2,4-6H2;2H2,1H3;2H,1H3
InChIKeyMNGDMFBYSSWDBW-UHFFFAOYSA-N
XLogP1.05
TPSA38.05 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.33
LogP ≤ 51.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methanamine;methanethiol;2,3,4,7-tetrahydro-1H-azepine with MolForge

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

Launch Full Analysis

Related Compounds

N,N'-diethyl-trans-3-heptene-1,7-diamine
CID 21453009
N-butylhex-2-en-1-amine
CID 53833850
N~1~,N~7~-Diethylhept-3-ene-1,7-diamine
CID 54389461
(E)-N-butylhex-2-en-1-amine
CID 88403412
2,3,4,7-tetrahydro-1H-azepine-2-thiol
CID 123385124
(Z)-N-ethylhept-3-ene-1,7-diamine
CID 134297179
ethane;2,3,4,7-tetrahydro-1H-azepine
CID 141788785
(2E)-N-butylhepta-2,6-dien-1-amine;ethane
CID 142257705
ethane;2,3,4,7-tetrahydro-1H-azepine
CID 142833347
(Z)-2-(butylamino)hept-5-ene-2-thiol
CID 155236971
2,3,4,7-tetrahydro-1H-azepine;1,2,3,6-tetrahydropyridine
CID 161127258
methanamine;7-methyl-2,3,4,7-tetrahydro-1H-azepine
CID 163235157

Frequently Asked Questions

What is the IUPAC name of methanamine;methanethiol;2,3,4,7-tetrahydro-1H-azepine?
The IUPAC name of methanamine;methanethiol;2,3,4,7-tetrahydro-1H-azepine (CID 162765406) is methanamine;methanethiol;2,3,4,7-tetrahydro-1H-azepine.
What is the SMILES notation for methanamine;methanethiol;2,3,4,7-tetrahydro-1H-azepine?
The canonical SMILES for methanamine;methanethiol;2,3,4,7-tetrahydro-1H-azepine is C1=CCNCCC1.CN.CS.
What is the InChIKey of methanamine;methanethiol;2,3,4,7-tetrahydro-1H-azepine?
The InChIKey is MNGDMFBYSSWDBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11N.CH5N.CH4S/c1-2-4-6-7-5-3-1;2*1-2/h1,3,7H,2,4-6H2;2H2,1H3;2H,1H3.
What are the key properties of methanamine;methanethiol;2,3,4,7-tetrahydro-1H-azepine?
methanamine;methanethiol;2,3,4,7-tetrahydro-1H-azepine has a molecular weight of 176.33 g/mol, XLogP of 1.05, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methanamine;methanethiol;2,3,4,7-tetrahydro-1H-azepine is sourced from PubChem (CID 162765406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).