10-chloro-N-(4-fluorophenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine

C15H11ClFN3S — CID 93214045

IUPAC10-chloro-N-(4-fluorophenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
SMILESFc1ccc(Nc2nc(Cl)nc3sc4c(c23)CCC4)cc1
InChIInChI=1S/C15H11ClFN3S/c16-15-19-13(18-9-6-4-8(17)5-7-9)12-10-2-1-3-11(10)21-14(12)20-15/h4-7H,1-3H2,(H,18,19,20)
InChIKeyMTMDFMCYYULCHM-UHFFFAOYSA-N
MW319.79 g/mol
LogP4.72
Rot. Bonds2

About 10-chloro-N-(4-fluorophenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine

10-chloro-N-(4-fluorophenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine (PubChem CID 93214045) has the molecular formula C15H11ClFN3S and a molecular weight of 319.79 g/mol. Its IUPAC name is 10-chloro-N-(4-fluorophenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine.

Molecular Properties

Compound Name10-chloro-N-(4-fluorophenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
PubChem CID93214045
Molecular FormulaC15H11ClFN3S
Molecular Weight319.79 g/mol
Exact Mass319.03
IUPAC Name10-chloro-N-(4-fluorophenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
SMILESFc1ccc(Nc2nc(Cl)nc3sc4c(c23)CCC4)cc1
InChIInChI=1S/C15H11ClFN3S/c16-15-19-13(18-9-6-4-8(17)5-7-9)12-10-2-1-3-11(10)21-14(12)20-15/h4-7H,1-3H2,(H,18,19,20)
InChIKeyMTMDFMCYYULCHM-UHFFFAOYSA-N
XLogP4.72
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.79
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 10-chloro-N-(4-fluorophenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine with MolForge

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Related Compounds

3-[(10-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]phenol
CID 93214043
5-chloro-N-(2-methylphenyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-amine
CID 82066158
4-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]benzonitrile
CID 4137430
N-(3-fluoro-4-methylphenyl)-10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 4083586
4-[(2-chloro-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]-3-methylphenol
CID 82065936
2-chloro-N-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 82066236
2-azido-N-(4-chlorophenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 15644227
N-(4-chlorophenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 713708
N-(3-chloro-4-methoxyphenyl)-10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 35478031
N-(4-methoxyphenyl)-2-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 134152595
10-chloro-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 13289819
2-chloro-N-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 82066231

Frequently Asked Questions

What is the IUPAC name of 10-chloro-N-(4-fluorophenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine?
The IUPAC name of 10-chloro-N-(4-fluorophenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine (CID 93214045) is 10-chloro-N-(4-fluorophenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine.
What is the SMILES notation for 10-chloro-N-(4-fluorophenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine?
The canonical SMILES for 10-chloro-N-(4-fluorophenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine is Fc1ccc(Nc2nc(Cl)nc3sc4c(c23)CCC4)cc1.
What is the InChIKey of 10-chloro-N-(4-fluorophenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine?
The InChIKey is MTMDFMCYYULCHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClFN3S/c16-15-19-13(18-9-6-4-8(17)5-7-9)12-10-2-1-3-11(10)21-14(12)20-15/h4-7H,1-3H2,(H,18,19,20).
What are the key properties of 10-chloro-N-(4-fluorophenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine?
10-chloro-N-(4-fluorophenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine has a molecular weight of 319.79 g/mol, XLogP of 4.72, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-chloro-N-(4-fluorophenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine is sourced from PubChem (CID 93214045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).