N'-[12-methyl-4-(1,3-thiazol-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

C14H14N6S2 — CID 25093427

IUPACN'-[12-methyl-4-(1,3-thiazol-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(-c4nccs4)sc3n12
InChIInChI=1S/C14H14N6S2/c1-8-7-18-12-11(16-3-2-15)19-9-6-10(13-17-4-5-21-13)22-14(9)20(8)12/h4-7H,2-3,15H2,1H3,(H,16,19)
InChIKeyMPOVOQADOQCZTR-UHFFFAOYSA-N
MW330.44 g/mol
LogP2.75
Rot. Bonds4

About N'-[12-methyl-4-(1,3-thiazol-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-(1,3-thiazol-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 25093427) has the molecular formula C14H14N6S2 and a molecular weight of 330.44 g/mol. Its IUPAC name is N'-[12-methyl-4-(1,3-thiazol-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-(1,3-thiazol-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 CID25093427
Molecular FormulaC14H14N6S2
Molecular Weight330.44 g/mol
Exact Mass330.07
IUPAC NameN'-[12-methyl-4-(1,3-thiazol-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(-c4nccs4)sc3n12
InChIInChI=1S/C14H14N6S2/c1-8-7-18-12-11(16-3-2-15)19-9-6-10(13-17-4-5-21-13)22-14(9)20(8)12/h4-7H,2-3,15H2,1H3,(H,16,19)
InChIKeyMPOVOQADOQCZTR-UHFFFAOYSA-N
XLogP2.75
TPSA81.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.44
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N'-[12-methyl-4-(1,3-thiazol-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-(1,3-thiazol-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-(1,3-thiazol-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 25093427) is N'-[12-methyl-4-(1,3-thiazol-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-(1,3-thiazol-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-(1,3-thiazol-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(-c4nccs4)sc3n12.
What is the InChIKey of N'-[12-methyl-4-(1,3-thiazol-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 MPOVOQADOQCZTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N6S2/c1-8-7-18-12-11(16-3-2-15)19-9-6-10(13-17-4-5-21-13)22-14(9)20(8)12/h4-7H,2-3,15H2,1H3,(H,16,19).
What are the key properties of N'-[12-methyl-4-(1,3-thiazol-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-(1,3-thiazol-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 330.44 g/mol, XLogP of 2.75, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[12-methyl-4-(1,3-thiazol-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 25093427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).