N'-[12-methyl-4-(1H-pyrrol-2-yl)-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

C15H16N6S — CID 25093430

IUPACN'-[12-methyl-4-(1H-pyrrol-2-yl)-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)nc3cc(-c4ccc[nH]4)sc3n12
InChIInChI=1S/C15H16N6S/c1-9-8-19-14-13(18-6-4-16)20-11-7-12(10-3-2-5-17-10)22-15(11)21(9)14/h2-3,5,7-8,17H,4,6,16H2,1H3,(H,18,20)
InChIKeyDDOFIMMBCNWUIK-UHFFFAOYSA-N
MW312.40 g/mol
LogP2.62
Rot. Bonds4

About N'-[12-methyl-4-(1H-pyrrol-2-yl)-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'-[12-methyl-4-(1H-pyrrol-2-yl)-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 25093430) has the molecular formula C15H16N6S and a molecular weight of 312.40 g/mol. Its IUPAC name is N'-[12-methyl-4-(1H-pyrrol-2-yl)-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'-[12-methyl-4-(1H-pyrrol-2-yl)-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 CID25093430
Molecular FormulaC15H16N6S
Molecular Weight312.40 g/mol
Exact Mass312.12
IUPAC NameN'-[12-methyl-4-(1H-pyrrol-2-yl)-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)nc3cc(-c4ccc[nH]4)sc3n12
InChIInChI=1S/C15H16N6S/c1-9-8-19-14-13(18-6-4-16)20-11-7-12(10-3-2-5-17-10)22-15(11)21(9)14/h2-3,5,7-8,17H,4,6,16H2,1H3,(H,18,20)
InChIKeyDDOFIMMBCNWUIK-UHFFFAOYSA-N
XLogP2.62
TPSA84.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.40
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N'-[12-methyl-4-(1H-pyrrol-2-yl)-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'-[12-methyl-4-(1H-pyrrol-2-yl)-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'-[12-methyl-4-(1H-pyrrol-2-yl)-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 25093430) is N'-[12-methyl-4-(1H-pyrrol-2-yl)-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'-[12-methyl-4-(1H-pyrrol-2-yl)-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'-[12-methyl-4-(1H-pyrrol-2-yl)-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)nc3cc(-c4ccc[nH]4)sc3n12.
What is the InChIKey of N'-[12-methyl-4-(1H-pyrrol-2-yl)-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 DDOFIMMBCNWUIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N6S/c1-9-8-19-14-13(18-6-4-16)20-11-7-12(10-3-2-5-17-10)22-15(11)21(9)14/h2-3,5,7-8,17H,4,6,16H2,1H3,(H,18,20).
What are the key properties of N'-[12-methyl-4-(1H-pyrrol-2-yl)-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'-[12-methyl-4-(1H-pyrrol-2-yl)-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 312.40 g/mol, XLogP of 2.62, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[12-methyl-4-(1H-pyrrol-2-yl)-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 25093430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).