12-chloro-N-(cyclobutylmethyl)-11,13-dimethyl-8-thia-4,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-6-amine;hydrochloride

C16H18Cl2N4S — CID 146624356

IUPAC12-chloro-N-(cyclobutylmethyl)-11,13-dimethyl-8-thia-4,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-6-amine;hydrochloride
SMILESCc1nc2sc3c(NCC4CCC4)nncc3c2c(C)c1Cl.Cl
InChIInChI=1S/C16H17ClN4S.ClH/c1-8-12-11-7-19-21-15(18-6-10-4-3-5-10)14(11)22-16(12)20-9(2)13(8)17;/h7,10H,3-6H2,1-2H3,(H,18,21);1H
InChIKeyOMLDAPWGRKNVQD-UHFFFAOYSA-N
MW369.32 g/mol
LogP5.14
Rot. Bonds3

About 12-chloro-N-(cyclobutylmethyl)-11,13-dimethyl-8-thia-4,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-6-amine;hydrochloride

12-chloro-N-(cyclobutylmethyl)-11,13-dimethyl-8-thia-4,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-6-amine;hydrochloride (PubChem CID 146624356) has the molecular formula C16H18Cl2N4S and a molecular weight of 369.32 g/mol. Its IUPAC name is 12-chloro-N-(cyclobutylmethyl)-11,13-dimethyl-8-thia-4,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-6-amine;hydrochloride.

Molecular Properties

Compound Name12-chloro-N-(cyclobutylmethyl)-11,13-dimethyl-8-thia-4,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-6-amine;hydrochloride
PubChem CID146624356
Molecular FormulaC16H18Cl2N4S
Molecular Weight369.32 g/mol
Exact Mass368.06
IUPAC Name12-chloro-N-(cyclobutylmethyl)-11,13-dimethyl-8-thia-4,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-6-amine;hydrochloride
SMILESCc1nc2sc3c(NCC4CCC4)nncc3c2c(C)c1Cl.Cl
InChIInChI=1S/C16H17ClN4S.ClH/c1-8-12-11-7-19-21-15(18-6-10-4-3-5-10)14(11)22-16(12)20-9(2)13(8)17;/h7,10H,3-6H2,1-2H3,(H,18,21);1H
InChIKeyOMLDAPWGRKNVQD-UHFFFAOYSA-N
XLogP5.14
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.32
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 12-chloro-N-(cyclobutylmethyl)-11,13-dimethyl-8-thia-4,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-6-amine;hydrochloride 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 12-chloro-N-(cyclobutylmethyl)-11,13-dimethyl-8-thia-4,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-6-amine;hydrochloride?
The IUPAC name of 12-chloro-N-(cyclobutylmethyl)-11,13-dimethyl-8-thia-4,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-6-amine;hydrochloride (CID 146624356) is 12-chloro-N-(cyclobutylmethyl)-11,13-dimethyl-8-thia-4,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-6-amine;hydrochloride.
What is the SMILES notation for 12-chloro-N-(cyclobutylmethyl)-11,13-dimethyl-8-thia-4,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-6-amine;hydrochloride?
The canonical SMILES for 12-chloro-N-(cyclobutylmethyl)-11,13-dimethyl-8-thia-4,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-6-amine;hydrochloride is Cc1nc2sc3c(NCC4CCC4)nncc3c2c(C)c1Cl.Cl.
What is the InChIKey of 12-chloro-N-(cyclobutylmethyl)-11,13-dimethyl-8-thia-4,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-6-amine;hydrochloride?
The InChIKey is OMLDAPWGRKNVQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN4S.ClH/c1-8-12-11-7-19-21-15(18-6-10-4-3-5-10)14(11)22-16(12)20-9(2)13(8)17;/h7,10H,3-6H2,1-2H3,(H,18,21);1H.
What are the key properties of 12-chloro-N-(cyclobutylmethyl)-11,13-dimethyl-8-thia-4,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-6-amine;hydrochloride?
12-chloro-N-(cyclobutylmethyl)-11,13-dimethyl-8-thia-4,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-6-amine;hydrochloride has a molecular weight of 369.32 g/mol, XLogP of 5.14, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-chloro-N-(cyclobutylmethyl)-11,13-dimethyl-8-thia-4,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaen-6-amine;hydrochloride is sourced from PubChem (CID 146624356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).