6-[(4-chlorophenyl)methylsulfanyl]-N,N-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-13-amine

C18H15ClN4S2 — CID 1069463

IUPAC6-[(4-chlorophenyl)methylsulfanyl]-N,N-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-13-amine
SMILESCN(C)c1ccnc2sc3c(SCc4ccc(Cl)cc4)ncnc3c12
InChIInChI=1S/C18H15ClN4S2/c1-23(2)13-7-8-20-17-14(13)15-16(25-17)18(22-10-21-15)24-9-11-3-5-12(19)6-4-11/h3-8,10H,9H2,1-2H3
InChIKeyRVXFERDBNJSQDX-UHFFFAOYSA-N
MW386.93 g/mol
LogP5.25
Rot. Bonds4

About 6-[(4-chlorophenyl)methylsulfanyl]-N,N-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-13-amine

6-[(4-chlorophenyl)methylsulfanyl]-N,N-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-13-amine (PubChem CID 1069463) has the molecular formula C18H15ClN4S2 and a molecular weight of 386.93 g/mol. Its IUPAC name is 6-[(4-chlorophenyl)methylsulfanyl]-N,N-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-13-amine.

Molecular Properties

Compound Name6-[(4-chlorophenyl)methylsulfanyl]-N,N-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-13-amine
PubChem CID1069463
Molecular FormulaC18H15ClN4S2
Molecular Weight386.93 g/mol
Exact Mass386.04
IUPAC Name6-[(4-chlorophenyl)methylsulfanyl]-N,N-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-13-amine
SMILESCN(C)c1ccnc2sc3c(SCc4ccc(Cl)cc4)ncnc3c12
InChIInChI=1S/C18H15ClN4S2/c1-23(2)13-7-8-20-17-14(13)15-16(25-17)18(22-10-21-15)24-9-11-3-5-12(19)6-4-11/h3-8,10H,9H2,1-2H3
InChIKeyRVXFERDBNJSQDX-UHFFFAOYSA-N
XLogP5.25
TPSA41.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.93
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 6-[(4-chlorophenyl)methylsulfanyl]-N,N-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-13-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-chlorophenyl)methylsulfanyl]-N,N-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-13-amine?
The IUPAC name of 6-[(4-chlorophenyl)methylsulfanyl]-N,N-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-13-amine (CID 1069463) is 6-[(4-chlorophenyl)methylsulfanyl]-N,N-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-13-amine.
What is the SMILES notation for 6-[(4-chlorophenyl)methylsulfanyl]-N,N-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-13-amine?
The canonical SMILES for 6-[(4-chlorophenyl)methylsulfanyl]-N,N-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-13-amine is CN(C)c1ccnc2sc3c(SCc4ccc(Cl)cc4)ncnc3c12.
What is the InChIKey of 6-[(4-chlorophenyl)methylsulfanyl]-N,N-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-13-amine?
The InChIKey is RVXFERDBNJSQDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN4S2/c1-23(2)13-7-8-20-17-14(13)15-16(25-17)18(22-10-21-15)24-9-11-3-5-12(19)6-4-11/h3-8,10H,9H2,1-2H3.
What are the key properties of 6-[(4-chlorophenyl)methylsulfanyl]-N,N-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-13-amine?
6-[(4-chlorophenyl)methylsulfanyl]-N,N-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-13-amine has a molecular weight of 386.93 g/mol, XLogP of 5.25, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-chlorophenyl)methylsulfanyl]-N,N-dimethyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaen-13-amine is sourced from PubChem (CID 1069463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).