1-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)-3-(1,3,5-trimethylpyrazol-4-yl)urea

C16H22N4OS — CID 72898219

IUPAC1-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)-3-(1,3,5-trimethylpyrazol-4-yl)urea
SMILESCc1nn(C)c(C)c1NC(=O)NCc1csc2c1CCCC2
InChIInChI=1S/C16H22N4OS/c1-10-15(11(2)20(3)19-10)18-16(21)17-8-12-9-22-14-7-5-4-6-13(12)14/h9H,4-8H2,1-3H3,(H2,17,18,21)
InChIKeyDAPCDHUDKDPCSV-UHFFFAOYSA-N
MW318.45 g/mol
LogP3.30
Rot. Bonds3

About 1-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)-3-(1,3,5-trimethylpyrazol-4-yl)urea

1-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)-3-(1,3,5-trimethylpyrazol-4-yl)urea (PubChem CID 72898219) has the molecular formula C16H22N4OS and a molecular weight of 318.45 g/mol. Its IUPAC name is 1-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)-3-(1,3,5-trimethylpyrazol-4-yl)urea.

Molecular Properties

Compound Name1-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)-3-(1,3,5-trimethylpyrazol-4-yl)urea
PubChem CID72898219
Molecular FormulaC16H22N4OS
Molecular Weight318.45 g/mol
Exact Mass318.15
IUPAC Name1-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)-3-(1,3,5-trimethylpyrazol-4-yl)urea
SMILESCc1nn(C)c(C)c1NC(=O)NCc1csc2c1CCCC2
InChIInChI=1S/C16H22N4OS/c1-10-15(11(2)20(3)19-10)18-16(21)17-8-12-9-22-14-7-5-4-6-13(12)14/h9H,4-8H2,1-3H3,(H2,17,18,21)
InChIKeyDAPCDHUDKDPCSV-UHFFFAOYSA-N
XLogP3.30
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.45
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)-3-(1,3,5-trimethylpyrazol-4-yl)urea?
The IUPAC name of 1-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)-3-(1,3,5-trimethylpyrazol-4-yl)urea (CID 72898219) is 1-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)-3-(1,3,5-trimethylpyrazol-4-yl)urea.
What is the SMILES notation for 1-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)-3-(1,3,5-trimethylpyrazol-4-yl)urea?
The canonical SMILES for 1-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)-3-(1,3,5-trimethylpyrazol-4-yl)urea is Cc1nn(C)c(C)c1NC(=O)NCc1csc2c1CCCC2.
What is the InChIKey of 1-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)-3-(1,3,5-trimethylpyrazol-4-yl)urea?
The InChIKey is DAPCDHUDKDPCSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4OS/c1-10-15(11(2)20(3)19-10)18-16(21)17-8-12-9-22-14-7-5-4-6-13(12)14/h9H,4-8H2,1-3H3,(H2,17,18,21).
What are the key properties of 1-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)-3-(1,3,5-trimethylpyrazol-4-yl)urea?
1-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)-3-(1,3,5-trimethylpyrazol-4-yl)urea has a molecular weight of 318.45 g/mol, XLogP of 3.30, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,5,6,7-tetrahydro-1-benzothiophen-3-ylmethyl)-3-(1,3,5-trimethylpyrazol-4-yl)urea is sourced from PubChem (CID 72898219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).