1-(2-chlorophenyl)-3-[[7-(2-chlorophenyl)-4-propan-2-yl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-13-yl]methyl]urea

C25H22Cl2N6OS — CID 67727729

IUPAC1-(2-chlorophenyl)-3-[[7-(2-chlorophenyl)-4-propan-2-yl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-13-yl]methyl]urea
SMILESCC(C)c1cc2c(s1)-n1c(nnc1CNC(=O)Nc1ccccc1Cl)CN=C2c1ccccc1Cl
InChIInChI=1S/C25H22Cl2N6OS/c1-14(2)20-11-16-23(15-7-3-4-8-17(15)26)28-12-21-31-32-22(33(21)24(16)35-20)13-29-25(34)30-19-10-6-5-9-18(19)27/h3-11,14H,12-13H2,1-2H3,(H2,29,30,34)
InChIKeyPUBDAAQFKWOMBD-UHFFFAOYSA-N
MW525.47 g/mol
LogP6.43
Rot. Bonds5

About 1-(2-chlorophenyl)-3-[[7-(2-chlorophenyl)-4-propan-2-yl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-13-yl]methyl]urea

1-(2-chlorophenyl)-3-[[7-(2-chlorophenyl)-4-propan-2-yl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-13-yl]methyl]urea (PubChem CID 67727729) has the molecular formula C25H22Cl2N6OS and a molecular weight of 525.47 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-3-[[7-(2-chlorophenyl)-4-propan-2-yl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-13-yl]methyl]urea.

Molecular Properties

Compound Name1-(2-chlorophenyl)-3-[[7-(2-chlorophenyl)-4-propan-2-yl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-13-yl]methyl]urea
PubChem CID67727729
Molecular FormulaC25H22Cl2N6OS
Molecular Weight525.47 g/mol
Exact Mass524.10
IUPAC Name1-(2-chlorophenyl)-3-[[7-(2-chlorophenyl)-4-propan-2-yl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-13-yl]methyl]urea
SMILESCC(C)c1cc2c(s1)-n1c(nnc1CNC(=O)Nc1ccccc1Cl)CN=C2c1ccccc1Cl
InChIInChI=1S/C25H22Cl2N6OS/c1-14(2)20-11-16-23(15-7-3-4-8-17(15)26)28-12-21-31-32-22(33(21)24(16)35-20)13-29-25(34)30-19-10-6-5-9-18(19)27/h3-11,14H,12-13H2,1-2H3,(H2,29,30,34)
InChIKeyPUBDAAQFKWOMBD-UHFFFAOYSA-N
XLogP6.43
TPSA84.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.47
LogP ≤ 56.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-(2-chlorophenyl)-3-[[7-(2-chlorophenyl)-4-propan-2-yl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-13-yl]methyl]urea with MolForge

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Related Compounds

1-[[7-(2-chlorophenyl)-4-ethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-13-yl]methyl]-3-(4-methoxyphenyl)urea
CID 67728158
[4-chloro-7-(2-chlorophenyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-13-yl]methanol
CID 21317687
7-(2-chlorophenyl)-4-ethyl-13-propan-2-yl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
CID 67728003
7-(2-chlorophenyl)-13-ethyl-4-[2-[4-(2-methylpropyl)phenyl]ethyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
CID 14424045
1-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]ethyl 2,2-dimethylpropanoate
CID 15135987
3-[7-(2-chlorophenyl)-13-methoxy-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]propanoic acid
CID 19815042
4-benzyl-7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
CID 14424037
7-(2-chlorophenyl)-13-methyl-4-[4-[4-(2-methylpropyl)phenyl]butyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
CID 14721144
ethyl 4-chloro-7-(2-chlorophenyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene-13-carboxylate
CID 70600872
4,13-dibromo-7-(2-chlorophenyl)-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
CID 1049149
1-[[4-[3-(2-chlorobenzoyl)-4,5-dimethylthiophen-2-yl]-5-methyl-1,2,4-triazol-3-yl]methyl]-3-(2-chlorophenyl)urea
CID 19085369
7-(2-chlorophenyl)-13-methyl-4-[2-(4-propan-2-yloxyphenyl)ethyl]-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene
CID 14424032

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-3-[[7-(2-chlorophenyl)-4-propan-2-yl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-13-yl]methyl]urea?
The IUPAC name of 1-(2-chlorophenyl)-3-[[7-(2-chlorophenyl)-4-propan-2-yl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-13-yl]methyl]urea (CID 67727729) is 1-(2-chlorophenyl)-3-[[7-(2-chlorophenyl)-4-propan-2-yl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-13-yl]methyl]urea.
What is the SMILES notation for 1-(2-chlorophenyl)-3-[[7-(2-chlorophenyl)-4-propan-2-yl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-13-yl]methyl]urea?
The canonical SMILES for 1-(2-chlorophenyl)-3-[[7-(2-chlorophenyl)-4-propan-2-yl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-13-yl]methyl]urea is CC(C)c1cc2c(s1)-n1c(nnc1CNC(=O)Nc1ccccc1Cl)CN=C2c1ccccc1Cl.
What is the InChIKey of 1-(2-chlorophenyl)-3-[[7-(2-chlorophenyl)-4-propan-2-yl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-13-yl]methyl]urea?
The InChIKey is PUBDAAQFKWOMBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22Cl2N6OS/c1-14(2)20-11-16-23(15-7-3-4-8-17(15)26)28-12-21-31-32-22(33(21)24(16)35-20)13-29-25(34)30-19-10-6-5-9-18(19)27/h3-11,14H,12-13H2,1-2H3,(H2,29,30,34).
What are the key properties of 1-(2-chlorophenyl)-3-[[7-(2-chlorophenyl)-4-propan-2-yl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-13-yl]methyl]urea?
1-(2-chlorophenyl)-3-[[7-(2-chlorophenyl)-4-propan-2-yl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-13-yl]methyl]urea has a molecular weight of 525.47 g/mol, XLogP of 6.43, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-3-[[7-(2-chlorophenyl)-4-propan-2-yl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-13-yl]methyl]urea is sourced from PubChem (CID 67727729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).