13-[4-(aminomethyl)cyclohexyl]-11-methyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one;methanethiol;molecular hydrogen;dihydrate

C18H35N5O3S — CID 144680943

About 13-[4-(aminomethyl)cyclohexyl]-11-methyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one;methanethiol;molecular hydrogen;dihydrate

13-[4-(aminomethyl)cyclohexyl]-11-methyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one;methanethiol;molecular hydrogen;dihydrate (PubChem CID 144680943) has the molecular formula C18H35N5O3S and a molecular weight of 401.58 g/mol. Its IUPAC name is 13-[4-(aminomethyl)cyclohexyl]-11-methyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one;methanethiol;molecular hydrogen;dihydrate.

Molecular Properties

• Compound Name: 13-[4-(aminomethyl)cyclohexyl]-11-methyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one;methanethiol;molecular hydrogen;dihydrate
• PubChem CID: 144680943
• Molecular Formula: C18H35N5O3S
• Molecular Weight: 401.58 g/mol
• Exact Mass: 401.25
• IUPAC Name: 13-[4-(aminomethyl)cyclohexyl]-11-methyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one;methanethiol;molecular hydrogen;dihydrate
• SMILES: CN1CN(C2CCC(CN)CC2)c2c(cnc3[nH]ccc23)C1=O.CS.O.O.[H][H].[H][H]
• InChI: InChI=1S/C17H23N5O.CH4S.2H2O.2H2/c1-21-10-22(12-4-2-11(8-18)3-5-12)15-13-6-7-19-16(13)20-9-14(15)17(21)23;1-2;;;;/h6-7,9,11-12H,2-5,8,10,18H2,1H3,(H,19,20);2H,1H3;2*1H2;2*1H
• InChIKey: WCRFYPWXHTVSPC-UHFFFAOYSA-N
• XLogP: 1.32
• TPSA: 141.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.58
LogP ≤ 5	1.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 13-[4-(aminomethyl)cyclohexyl]-11-methyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one;methanethiol;molecular hydrogen;dihydrate?

The IUPAC name of 13-[4-(aminomethyl)cyclohexyl]-11-methyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one;methanethiol;molecular hydrogen;dihydrate (CID 144680943) is 13-[4-(aminomethyl)cyclohexyl]-11-methyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one;methanethiol;molecular hydrogen;dihydrate.

What is the SMILES notation for 13-[4-(aminomethyl)cyclohexyl]-11-methyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one;methanethiol;molecular hydrogen;dihydrate?

The canonical SMILES for 13-[4-(aminomethyl)cyclohexyl]-11-methyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one;methanethiol;molecular hydrogen;dihydrate is CN1CN(C2CCC(CN)CC2)c2c(cnc3[nH]ccc23)C1=O.CS.O.O.[H][H].[H][H].

What is the InChIKey of 13-[4-(aminomethyl)cyclohexyl]-11-methyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one;methanethiol;molecular hydrogen;dihydrate?

The InChIKey is WCRFYPWXHTVSPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O.CH4S.2H2O.2H2/c1-21-10-22(12-4-2-11(8-18)3-5-12)15-13-6-7-19-16(13)20-9-14(15)17(21)23;1-2;;;;/h6-7,9,11-12H,2-5,8,10,18H2,1H3,(H,19,20);2H,1H3;2*1H2;2*1H.

What are the key properties of 13-[4-(aminomethyl)cyclohexyl]-11-methyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one;methanethiol;molecular hydrogen;dihydrate?

13-[4-(aminomethyl)cyclohexyl]-11-methyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one;methanethiol;molecular hydrogen;dihydrate has a molecular weight of 401.58 g/mol, XLogP of 1.32, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 13-[4-(aminomethyl)cyclohexyl]-11-methyl-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-10-one;methanethiol;molecular hydrogen;dihydrate is sourced from PubChem (CID 144680943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).