1-(cyclohex-3-en-1-ylmethyl)-1-(oxolan-2-ylmethyl)-3-pyridin-3-ylthiourea

C18H25N3OS — CID 17370487

IUPAC1-(cyclohex-3-en-1-ylmethyl)-1-(oxolan-2-ylmethyl)-3-pyridin-3-ylthiourea
SMILESS=C(Nc1cccnc1)N(CC1CC=CCC1)CC1CCCO1
InChIInChI=1S/C18H25N3OS/c23-18(20-16-8-4-10-19-12-16)21(14-17-9-5-11-22-17)13-15-6-2-1-3-7-15/h1-2,4,8,10,12,15,17H,3,5-7,9,11,13-14H2,(H,20,23)
InChIKeyMJEYLBZKJUXOIB-UHFFFAOYSA-N
MW331.48 g/mol
LogP3.62
Rot. Bonds5

About 1-(cyclohex-3-en-1-ylmethyl)-1-(oxolan-2-ylmethyl)-3-pyridin-3-ylthiourea

1-(cyclohex-3-en-1-ylmethyl)-1-(oxolan-2-ylmethyl)-3-pyridin-3-ylthiourea (PubChem CID 17370487) has the molecular formula C18H25N3OS and a molecular weight of 331.48 g/mol. Its IUPAC name is 1-(cyclohex-3-en-1-ylmethyl)-1-(oxolan-2-ylmethyl)-3-pyridin-3-ylthiourea.

Molecular Properties

Compound Name1-(cyclohex-3-en-1-ylmethyl)-1-(oxolan-2-ylmethyl)-3-pyridin-3-ylthiourea
PubChem CID17370487
Molecular FormulaC18H25N3OS
Molecular Weight331.48 g/mol
Exact Mass331.17
IUPAC Name1-(cyclohex-3-en-1-ylmethyl)-1-(oxolan-2-ylmethyl)-3-pyridin-3-ylthiourea
SMILESS=C(Nc1cccnc1)N(CC1CC=CCC1)CC1CCCO1
InChIInChI=1S/C18H25N3OS/c23-18(20-16-8-4-10-19-12-16)21(14-17-9-5-11-22-17)13-15-6-2-1-3-7-15/h1-2,4,8,10,12,15,17H,3,5-7,9,11,13-14H2,(H,20,23)
InChIKeyMJEYLBZKJUXOIB-UHFFFAOYSA-N
XLogP3.62
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.48
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[(3-fluorophenyl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]-3-pyridin-3-ylthiourea
CID 28947634
3-(4-chloro-2-methoxyphenyl)-1-[[(1R)-cyclohex-3-en-1-yl]methyl]-1-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 40612979
3-(3-methoxyphenyl)-1-(oxolan-2-ylmethyl)-1-(pyridin-3-ylmethyl)thiourea
CID 4522378
1-(cyclohex-3-en-1-ylmethyl)-3-(4-ethoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea
CID 3258546
1-ethyl-1-(oxolan-2-ylmethyl)-3-phenylthiourea
CID 3350664
1-(cyclohex-3-en-1-ylmethyl)-3-cyclohexyl-1-(oxolan-2-ylmethyl)urea
CID 5005496
1-[[(1R)-cyclohex-3-en-1-yl]methyl]-3-propyl-1-(pyridin-3-ylmethyl)thiourea
CID 27492585
3-(3-chloro-4-fluorophenyl)-1-[[(2S)-oxolan-2-yl]methyl]-1-(pyridin-4-ylmethyl)thiourea
CID 40569571
[3-[2-[[(1R)-cyclohex-3-en-1-yl]methyl-[[(2S)-oxolan-2-yl]methyl]amino]-2-oxoethoxy]phenyl]phosphonic acid
CID 40561038
1-(cyclohex-3-en-1-ylmethyl)-3-(3-methylphenyl)-1-(3-morpholin-4-ylpropyl)thiourea
CID 4129726
1-[[(1R)-cyclohex-3-en-1-yl]methyl]-3-(3-methylphenyl)-1-(2-morpholin-4-ylethyl)thiourea
CID 28922685
methyl 3-[[(2R)-oxolan-2-yl]methyl-(pyridine-3-carbonyl)amino]propanoate
CID 95480071

Frequently Asked Questions

What is the IUPAC name of 1-(cyclohex-3-en-1-ylmethyl)-1-(oxolan-2-ylmethyl)-3-pyridin-3-ylthiourea?
The IUPAC name of 1-(cyclohex-3-en-1-ylmethyl)-1-(oxolan-2-ylmethyl)-3-pyridin-3-ylthiourea (CID 17370487) is 1-(cyclohex-3-en-1-ylmethyl)-1-(oxolan-2-ylmethyl)-3-pyridin-3-ylthiourea.
What is the SMILES notation for 1-(cyclohex-3-en-1-ylmethyl)-1-(oxolan-2-ylmethyl)-3-pyridin-3-ylthiourea?
The canonical SMILES for 1-(cyclohex-3-en-1-ylmethyl)-1-(oxolan-2-ylmethyl)-3-pyridin-3-ylthiourea is S=C(Nc1cccnc1)N(CC1CC=CCC1)CC1CCCO1.
What is the InChIKey of 1-(cyclohex-3-en-1-ylmethyl)-1-(oxolan-2-ylmethyl)-3-pyridin-3-ylthiourea?
The InChIKey is MJEYLBZKJUXOIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3OS/c23-18(20-16-8-4-10-19-12-16)21(14-17-9-5-11-22-17)13-15-6-2-1-3-7-15/h1-2,4,8,10,12,15,17H,3,5-7,9,11,13-14H2,(H,20,23).
What are the key properties of 1-(cyclohex-3-en-1-ylmethyl)-1-(oxolan-2-ylmethyl)-3-pyridin-3-ylthiourea?
1-(cyclohex-3-en-1-ylmethyl)-1-(oxolan-2-ylmethyl)-3-pyridin-3-ylthiourea has a molecular weight of 331.48 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclohex-3-en-1-ylmethyl)-1-(oxolan-2-ylmethyl)-3-pyridin-3-ylthiourea is sourced from PubChem (CID 17370487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).