N-ethyl-4-phenyl-10,18-dithia-3,5-diazatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2(7),3,5,12,14,16-heptaen-6-amine

C22H19N3S2 — CID 139219630

IUPACN-ethyl-4-phenyl-10,18-dithia-3,5-diazatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2(7),3,5,12,14,16-heptaen-6-amine
SMILESCCNc1nc(-c2ccccc2)nc2c1CCSc1c-2sc2ccccc12
InChIInChI=1S/C22H19N3S2/c1-2-23-22-16-12-13-26-19-15-10-6-7-11-17(15)27-20(19)18(16)24-21(25-22)14-8-4-3-5-9-14/h3-11H,2,12-13H2,1H3,(H,23,24,25)
InChIKeyAMTTWNRPUUJRPL-UHFFFAOYSA-N
MW389.55 g/mol
LogP6.11
Rot. Bonds3

About N-ethyl-4-phenyl-10,18-dithia-3,5-diazatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2(7),3,5,12,14,16-heptaen-6-amine

N-ethyl-4-phenyl-10,18-dithia-3,5-diazatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2(7),3,5,12,14,16-heptaen-6-amine (PubChem CID 139219630) has the molecular formula C22H19N3S2 and a molecular weight of 389.55 g/mol. Its IUPAC name is N-ethyl-4-phenyl-10,18-dithia-3,5-diazatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2(7),3,5,12,14,16-heptaen-6-amine.

Molecular Properties

Compound NameN-ethyl-4-phenyl-10,18-dithia-3,5-diazatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2(7),3,5,12,14,16-heptaen-6-amine
PubChem CID139219630
Molecular FormulaC22H19N3S2
Molecular Weight389.55 g/mol
Exact Mass389.10
IUPAC NameN-ethyl-4-phenyl-10,18-dithia-3,5-diazatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2(7),3,5,12,14,16-heptaen-6-amine
SMILESCCNc1nc(-c2ccccc2)nc2c1CCSc1c-2sc2ccccc12
InChIInChI=1S/C22H19N3S2/c1-2-23-22-16-12-13-26-19-15-10-6-7-11-17(15)27-20(19)18(16)24-21(25-22)14-8-4-3-5-9-14/h3-11H,2,12-13H2,1H3,(H,23,24,25)
InChIKeyAMTTWNRPUUJRPL-UHFFFAOYSA-N
XLogP6.11
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.55
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-ethyl-4-phenyl-10,18-dithia-3,5-diazatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2(7),3,5,12,14,16-heptaen-6-amine with MolForge

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Related Compounds

N,N-dimethyl-4-phenyl-10,18-dithia-3,5-diazatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2(7),3,5,12,14,16-heptaen-6-amine
CID 139219635
4-(4-phenylphenyl)-2-[4-[4-[4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 122489611
4-(4-methylphenyl)-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 121339088
N-ethyl-2-(3-methylphenyl)quinazolin-4-amine
CID 63501184
2-[[2-(4-chlorophenyl)-5,6-dihydro-[1]benzothiepino[5,4-d]pyrimidin-4-yl]amino]ethanol
CID 139219710
N-ethyl-6-methoxy-2-phenylquinazolin-4-amine
CID 64981044
2-dibenzothiophen-2-yl-4-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-6-phenyl-1,3,5-triazine
CID 155050112
2,4-bis(3-dibenzothiophen-2-ylphenyl)-6-phenyl-1,3,5-triazine
CID 163871396
2-phenyl-N-propyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine
CID 62191758
4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 122628624
2-(3-dibenzothiophen-2-yl-5-phenylphenyl)-4,6-diphenyl-1,3,5-triazine
CID 118650929
2-(4-dibenzothiophen-2-ylphenyl)-4,6-diphenylpyrimidine
CID 130210857

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-phenyl-10,18-dithia-3,5-diazatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2(7),3,5,12,14,16-heptaen-6-amine?
The IUPAC name of N-ethyl-4-phenyl-10,18-dithia-3,5-diazatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2(7),3,5,12,14,16-heptaen-6-amine (CID 139219630) is N-ethyl-4-phenyl-10,18-dithia-3,5-diazatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2(7),3,5,12,14,16-heptaen-6-amine.
What is the SMILES notation for N-ethyl-4-phenyl-10,18-dithia-3,5-diazatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2(7),3,5,12,14,16-heptaen-6-amine?
The canonical SMILES for N-ethyl-4-phenyl-10,18-dithia-3,5-diazatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2(7),3,5,12,14,16-heptaen-6-amine is CCNc1nc(-c2ccccc2)nc2c1CCSc1c-2sc2ccccc12.
What is the InChIKey of N-ethyl-4-phenyl-10,18-dithia-3,5-diazatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2(7),3,5,12,14,16-heptaen-6-amine?
The InChIKey is AMTTWNRPUUJRPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3S2/c1-2-23-22-16-12-13-26-19-15-10-6-7-11-17(15)27-20(19)18(16)24-21(25-22)14-8-4-3-5-9-14/h3-11H,2,12-13H2,1H3,(H,23,24,25).
What are the key properties of N-ethyl-4-phenyl-10,18-dithia-3,5-diazatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2(7),3,5,12,14,16-heptaen-6-amine?
N-ethyl-4-phenyl-10,18-dithia-3,5-diazatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2(7),3,5,12,14,16-heptaen-6-amine has a molecular weight of 389.55 g/mol, XLogP of 6.11, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-phenyl-10,18-dithia-3,5-diazatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2(7),3,5,12,14,16-heptaen-6-amine is sourced from PubChem (CID 139219630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).