1-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)-3-[2-methyl-5-(thiomorpholine-4-carbonyl)phenyl]urea

C21H27N5O2S — CID 86884652

IUPAC1-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)-3-[2-methyl-5-(thiomorpholine-4-carbonyl)phenyl]urea
SMILESCc1ccc(C(=O)N2CCSCC2)cc1NC(=O)NC1CCCc2c1cnn2C
InChIInChI=1S/C21H27N5O2S/c1-14-6-7-15(20(27)26-8-10-29-11-9-26)12-18(14)24-21(28)23-17-4-3-5-19-16(17)13-22-25(19)2/h6-7,12-13,17H,3-5,8-11H2,1-2H3,(H2,23,24,28)
InChIKeyRAXUWTPSCLEBLK-UHFFFAOYSA-N
MW413.55 g/mol
LogP3.12
Rot. Bonds3

About 1-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)-3-[2-methyl-5-(thiomorpholine-4-carbonyl)phenyl]urea

1-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)-3-[2-methyl-5-(thiomorpholine-4-carbonyl)phenyl]urea (PubChem CID 86884652) has the molecular formula C21H27N5O2S and a molecular weight of 413.55 g/mol. Its IUPAC name is 1-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)-3-[2-methyl-5-(thiomorpholine-4-carbonyl)phenyl]urea.

Molecular Properties

Compound Name1-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)-3-[2-methyl-5-(thiomorpholine-4-carbonyl)phenyl]urea
PubChem CID86884652
Molecular FormulaC21H27N5O2S
Molecular Weight413.55 g/mol
Exact Mass413.19
IUPAC Name1-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)-3-[2-methyl-5-(thiomorpholine-4-carbonyl)phenyl]urea
SMILESCc1ccc(C(=O)N2CCSCC2)cc1NC(=O)NC1CCCc2c1cnn2C
InChIInChI=1S/C21H27N5O2S/c1-14-6-7-15(20(27)26-8-10-29-11-9-26)12-18(14)24-21(28)23-17-4-3-5-19-16(17)13-22-25(19)2/h6-7,12-13,17H,3-5,8-11H2,1-2H3,(H2,23,24,28)
InChIKeyRAXUWTPSCLEBLK-UHFFFAOYSA-N
XLogP3.12
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.55
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)-3-[2-methyl-5-(thiomorpholine-4-carbonyl)phenyl]urea?
The IUPAC name of 1-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)-3-[2-methyl-5-(thiomorpholine-4-carbonyl)phenyl]urea (CID 86884652) is 1-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)-3-[2-methyl-5-(thiomorpholine-4-carbonyl)phenyl]urea.
What is the SMILES notation for 1-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)-3-[2-methyl-5-(thiomorpholine-4-carbonyl)phenyl]urea?
The canonical SMILES for 1-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)-3-[2-methyl-5-(thiomorpholine-4-carbonyl)phenyl]urea is Cc1ccc(C(=O)N2CCSCC2)cc1NC(=O)NC1CCCc2c1cnn2C.
What is the InChIKey of 1-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)-3-[2-methyl-5-(thiomorpholine-4-carbonyl)phenyl]urea?
The InChIKey is RAXUWTPSCLEBLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O2S/c1-14-6-7-15(20(27)26-8-10-29-11-9-26)12-18(14)24-21(28)23-17-4-3-5-19-16(17)13-22-25(19)2/h6-7,12-13,17H,3-5,8-11H2,1-2H3,(H2,23,24,28).
What are the key properties of 1-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)-3-[2-methyl-5-(thiomorpholine-4-carbonyl)phenyl]urea?
1-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)-3-[2-methyl-5-(thiomorpholine-4-carbonyl)phenyl]urea has a molecular weight of 413.55 g/mol, XLogP of 3.12, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methyl-4,5,6,7-tetrahydroindazol-4-yl)-3-[2-methyl-5-(thiomorpholine-4-carbonyl)phenyl]urea is sourced from PubChem (CID 86884652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).