1-[1-(3-chlorophenyl)-2-ethylpentyl]-3-(6-thiaspiro[2.5]octan-2-ylmethyl)urea

C22H33ClN2OS — CID 170581146

IUPAC1-[1-(3-chlorophenyl)-2-ethylpentyl]-3-(6-thiaspiro[2.5]octan-2-ylmethyl)urea
SMILESCCCC(CC)C(NC(=O)NCC1CC12CCSCC2)c1cccc(Cl)c1
InChIInChI=1S/C22H33ClN2OS/c1-3-6-16(4-2)20(17-7-5-8-19(23)13-17)25-21(26)24-15-18-14-22(18)9-11-27-12-10-22/h5,7-8,13,16,18,20H,3-4,6,9-12,14-15H2,1-2H3,(H2,24,25,26)
InChIKeyJZFSOHUAUDPTJM-UHFFFAOYSA-N
MW409.04 g/mol
LogP6.04
Rot. Bonds8

About 1-[1-(3-chlorophenyl)-2-ethylpentyl]-3-(6-thiaspiro[2.5]octan-2-ylmethyl)urea

1-[1-(3-chlorophenyl)-2-ethylpentyl]-3-(6-thiaspiro[2.5]octan-2-ylmethyl)urea (PubChem CID 170581146) has the molecular formula C22H33ClN2OS and a molecular weight of 409.04 g/mol. Its IUPAC name is 1-[1-(3-chlorophenyl)-2-ethylpentyl]-3-(6-thiaspiro[2.5]octan-2-ylmethyl)urea.

Molecular Properties

Compound Name1-[1-(3-chlorophenyl)-2-ethylpentyl]-3-(6-thiaspiro[2.5]octan-2-ylmethyl)urea
PubChem CID170581146
Molecular FormulaC22H33ClN2OS
Molecular Weight409.04 g/mol
Exact Mass408.20
IUPAC Name1-[1-(3-chlorophenyl)-2-ethylpentyl]-3-(6-thiaspiro[2.5]octan-2-ylmethyl)urea
SMILESCCCC(CC)C(NC(=O)NCC1CC12CCSCC2)c1cccc(Cl)c1
InChIInChI=1S/C22H33ClN2OS/c1-3-6-16(4-2)20(17-7-5-8-19(23)13-17)25-21(26)24-15-18-14-22(18)9-11-27-12-10-22/h5,7-8,13,16,18,20H,3-4,6,9-12,14-15H2,1-2H3,(H2,24,25,26)
InChIKeyJZFSOHUAUDPTJM-UHFFFAOYSA-N
XLogP6.04
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.04
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-chlorophenyl)-2-ethylpentyl]-3-(6-thiaspiro[2.5]octan-2-ylmethyl)urea?
The IUPAC name of 1-[1-(3-chlorophenyl)-2-ethylpentyl]-3-(6-thiaspiro[2.5]octan-2-ylmethyl)urea (CID 170581146) is 1-[1-(3-chlorophenyl)-2-ethylpentyl]-3-(6-thiaspiro[2.5]octan-2-ylmethyl)urea.
What is the SMILES notation for 1-[1-(3-chlorophenyl)-2-ethylpentyl]-3-(6-thiaspiro[2.5]octan-2-ylmethyl)urea?
The canonical SMILES for 1-[1-(3-chlorophenyl)-2-ethylpentyl]-3-(6-thiaspiro[2.5]octan-2-ylmethyl)urea is CCCC(CC)C(NC(=O)NCC1CC12CCSCC2)c1cccc(Cl)c1.
What is the InChIKey of 1-[1-(3-chlorophenyl)-2-ethylpentyl]-3-(6-thiaspiro[2.5]octan-2-ylmethyl)urea?
The InChIKey is JZFSOHUAUDPTJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33ClN2OS/c1-3-6-16(4-2)20(17-7-5-8-19(23)13-17)25-21(26)24-15-18-14-22(18)9-11-27-12-10-22/h5,7-8,13,16,18,20H,3-4,6,9-12,14-15H2,1-2H3,(H2,24,25,26).
What are the key properties of 1-[1-(3-chlorophenyl)-2-ethylpentyl]-3-(6-thiaspiro[2.5]octan-2-ylmethyl)urea?
1-[1-(3-chlorophenyl)-2-ethylpentyl]-3-(6-thiaspiro[2.5]octan-2-ylmethyl)urea has a molecular weight of 409.04 g/mol, XLogP of 6.04, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-chlorophenyl)-2-ethylpentyl]-3-(6-thiaspiro[2.5]octan-2-ylmethyl)urea is sourced from PubChem (CID 170581146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).