N',N'-dimethyl-N-(12-methyl-4-phenyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yl)ethane-1,2-diamine

C19H21N5S — CID 20823982

IUPACN',N'-dimethyl-N-(12-methyl-4-phenyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yl)ethane-1,2-diamine
SMILESCc1cnc2c(NCCN(C)C)nc3cc(-c4ccccc4)sc3n12
InChIInChI=1S/C19H21N5S/c1-13-12-21-18-17(20-9-10-23(2)3)22-15-11-16(25-19(15)24(13)18)14-7-5-4-6-8-14/h4-8,11-12H,9-10H2,1-3H3,(H,20,22)
InChIKeyYEGWKIFISRCWRD-UHFFFAOYSA-N
MW351.48 g/mol
LogP3.89
Rot. Bonds5

About N',N'-dimethyl-N-(12-methyl-4-phenyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yl)ethane-1,2-diamine

N',N'-dimethyl-N-(12-methyl-4-phenyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yl)ethane-1,2-diamine (PubChem CID 20823982) has the molecular formula C19H21N5S and a molecular weight of 351.48 g/mol. Its IUPAC name is N',N'-dimethyl-N-(12-methyl-4-phenyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yl)ethane-1,2-diamine.

Molecular Properties

Compound NameN',N'-dimethyl-N-(12-methyl-4-phenyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yl)ethane-1,2-diamine
PubChem CID20823982
Molecular FormulaC19H21N5S
Molecular Weight351.48 g/mol
Exact Mass351.15
IUPAC NameN',N'-dimethyl-N-(12-methyl-4-phenyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yl)ethane-1,2-diamine
SMILESCc1cnc2c(NCCN(C)C)nc3cc(-c4ccccc4)sc3n12
InChIInChI=1S/C19H21N5S/c1-13-12-21-18-17(20-9-10-23(2)3)22-15-11-16(25-19(15)24(13)18)14-7-5-4-6-8-14/h4-8,11-12H,9-10H2,1-3H3,(H,20,22)
InChIKeyYEGWKIFISRCWRD-UHFFFAOYSA-N
XLogP3.89
TPSA45.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.48
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N',N'-dimethyl-N-(12-methyl-4-phenyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yl)ethane-1,2-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N',N'-dimethyl-N-(12-methyl-4-phenyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yl)ethane-1,2-diamine?
The IUPAC name of N',N'-dimethyl-N-(12-methyl-4-phenyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yl)ethane-1,2-diamine (CID 20823982) is N',N'-dimethyl-N-(12-methyl-4-phenyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yl)ethane-1,2-diamine.
What is the SMILES notation for N',N'-dimethyl-N-(12-methyl-4-phenyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yl)ethane-1,2-diamine?
The canonical SMILES for N',N'-dimethyl-N-(12-methyl-4-phenyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yl)ethane-1,2-diamine is Cc1cnc2c(NCCN(C)C)nc3cc(-c4ccccc4)sc3n12.
What is the InChIKey of N',N'-dimethyl-N-(12-methyl-4-phenyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yl)ethane-1,2-diamine?
The InChIKey is YEGWKIFISRCWRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5S/c1-13-12-21-18-17(20-9-10-23(2)3)22-15-11-16(25-19(15)24(13)18)14-7-5-4-6-8-14/h4-8,11-12H,9-10H2,1-3H3,(H,20,22).
What are the key properties of N',N'-dimethyl-N-(12-methyl-4-phenyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yl)ethane-1,2-diamine?
N',N'-dimethyl-N-(12-methyl-4-phenyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yl)ethane-1,2-diamine has a molecular weight of 351.48 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-dimethyl-N-(12-methyl-4-phenyl-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-8-yl)ethane-1,2-diamine is sourced from PubChem (CID 20823982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).