2-[3-[12-methyl-8-(methylamino)-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-4-yl]phenyl]ethylurea

C19H20N6OS — CID 25093450

IUPAC2-[3-[12-methyl-8-(methylamino)-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-4-yl]phenyl]ethylurea
SMILESCNc1nc2cc(-c3cccc(CCNC(N)=O)c3)sc2n2c(C)cnc12
InChIInChI=1S/C19H20N6OS/c1-11-10-23-17-16(21-2)24-14-9-15(27-18(14)25(11)17)13-5-3-4-12(8-13)6-7-22-19(20)26/h3-5,8-10H,6-7H2,1-2H3,(H,21,24)(H3,20,22,26)
InChIKeySZBKUUYQNSJGMR-UHFFFAOYSA-N
MW380.48 g/mol
LogP3.17
Rot. Bonds5

About 2-[3-[12-methyl-8-(methylamino)-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-4-yl]phenyl]ethylurea

2-[3-[12-methyl-8-(methylamino)-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-4-yl]phenyl]ethylurea (PubChem CID 25093450) has the molecular formula C19H20N6OS and a molecular weight of 380.48 g/mol. Its IUPAC name is 2-[3-[12-methyl-8-(methylamino)-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-4-yl]phenyl]ethylurea.

Molecular Properties

Compound Name2-[3-[12-methyl-8-(methylamino)-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-4-yl]phenyl]ethylurea
PubChem CID25093450
Molecular FormulaC19H20N6OS
Molecular Weight380.48 g/mol
Exact Mass380.14
IUPAC Name2-[3-[12-methyl-8-(methylamino)-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-4-yl]phenyl]ethylurea
SMILESCNc1nc2cc(-c3cccc(CCNC(N)=O)c3)sc2n2c(C)cnc12
InChIInChI=1S/C19H20N6OS/c1-11-10-23-17-16(21-2)24-14-9-15(27-18(14)25(11)17)13-5-3-4-12(8-13)6-7-22-19(20)26/h3-5,8-10H,6-7H2,1-2H3,(H,21,24)(H3,20,22,26)
InChIKeySZBKUUYQNSJGMR-UHFFFAOYSA-N
XLogP3.17
TPSA97.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.48
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[12-methyl-8-(methylamino)-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-4-yl]phenyl]ethylurea?
The IUPAC name of 2-[3-[12-methyl-8-(methylamino)-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-4-yl]phenyl]ethylurea (CID 25093450) is 2-[3-[12-methyl-8-(methylamino)-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-4-yl]phenyl]ethylurea.
What is the SMILES notation for 2-[3-[12-methyl-8-(methylamino)-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-4-yl]phenyl]ethylurea?
The canonical SMILES for 2-[3-[12-methyl-8-(methylamino)-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-4-yl]phenyl]ethylurea is CNc1nc2cc(-c3cccc(CCNC(N)=O)c3)sc2n2c(C)cnc12.
What is the InChIKey of 2-[3-[12-methyl-8-(methylamino)-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-4-yl]phenyl]ethylurea?
The InChIKey is SZBKUUYQNSJGMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6OS/c1-11-10-23-17-16(21-2)24-14-9-15(27-18(14)25(11)17)13-5-3-4-12(8-13)6-7-22-19(20)26/h3-5,8-10H,6-7H2,1-2H3,(H,21,24)(H3,20,22,26).
What are the key properties of 2-[3-[12-methyl-8-(methylamino)-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-4-yl]phenyl]ethylurea?
2-[3-[12-methyl-8-(methylamino)-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-4-yl]phenyl]ethylurea has a molecular weight of 380.48 g/mol, XLogP of 3.17, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[12-methyl-8-(methylamino)-3-thia-1,7,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),4,7,9,11-pentaen-4-yl]phenyl]ethylurea is sourced from PubChem (CID 25093450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).