3-(2-chloro-4-methylphenyl)-1-(2-cyanoethyl)-1-(oxolan-2-ylmethyl)thiourea

C16H20ClN3OS — CID 3856448

IUPAC3-(2-chloro-4-methylphenyl)-1-(2-cyanoethyl)-1-(oxolan-2-ylmethyl)thiourea
SMILESCc1ccc(NC(=S)N(CCC#N)CC2CCCO2)c(Cl)c1
InChIInChI=1S/C16H20ClN3OS/c1-12-5-6-15(14(17)10-12)19-16(22)20(8-3-7-18)11-13-4-2-9-21-13/h5-6,10,13H,2-4,8-9,11H2,1H3,(H,19,22)
InChIKeyVYIDDCWSFIBKHE-UHFFFAOYSA-N
MW337.88 g/mol
LogP3.74
Rot. Bonds5

About 3-(2-chloro-4-methylphenyl)-1-(2-cyanoethyl)-1-(oxolan-2-ylmethyl)thiourea

3-(2-chloro-4-methylphenyl)-1-(2-cyanoethyl)-1-(oxolan-2-ylmethyl)thiourea (PubChem CID 3856448) has the molecular formula C16H20ClN3OS and a molecular weight of 337.88 g/mol. Its IUPAC name is 3-(2-chloro-4-methylphenyl)-1-(2-cyanoethyl)-1-(oxolan-2-ylmethyl)thiourea.

Molecular Properties

Compound Name3-(2-chloro-4-methylphenyl)-1-(2-cyanoethyl)-1-(oxolan-2-ylmethyl)thiourea
PubChem CID3856448
Molecular FormulaC16H20ClN3OS
Molecular Weight337.88 g/mol
Exact Mass337.10
IUPAC Name3-(2-chloro-4-methylphenyl)-1-(2-cyanoethyl)-1-(oxolan-2-ylmethyl)thiourea
SMILESCc1ccc(NC(=S)N(CCC#N)CC2CCCO2)c(Cl)c1
InChIInChI=1S/C16H20ClN3OS/c1-12-5-6-15(14(17)10-12)19-16(22)20(8-3-7-18)11-13-4-2-9-21-13/h5-6,10,13H,2-4,8-9,11H2,1H3,(H,19,22)
InChIKeyVYIDDCWSFIBKHE-UHFFFAOYSA-N
XLogP3.74
TPSA48.29 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.88
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2-cyanoethyl)-3-(3,5-dimethylphenyl)-1-(oxolan-2-ylmethyl)urea
CID 3305018
3-(2,4-dichlorophenyl)-1-[(2-hydroxyphenyl)methyl]-1-(oxolan-2-ylmethyl)thiourea
CID 42996167
N-[2-chloro-4-[2-cyanoethyl(oxolan-2-ylmethyl)sulfamoyl]phenyl]acetamide
CID 3783296
3-(2-methoxy-4-methylphenyl)-1-[(4-methoxyphenyl)methyl]-1-(oxolan-2-ylmethyl)thiourea
CID 4249851
3-(2-chloro-4-methoxyphenyl)-1-[[(2S)-oxolan-2-yl]methyl]-1-(thiophen-2-ylmethyl)thiourea
CID 28762030
3-[4-chloro-3-(trifluoromethyl)phenyl]-1-(2-cyanoethyl)-1-(oxolan-2-ylmethyl)urea
CID 4991341
1-[(3-fluorophenyl)methyl]-3-(2-methoxy-4-methylphenyl)-1-(oxolan-2-ylmethyl)thiourea
CID 5045871
3-(2,5-dimethylphenyl)-1-(furan-2-ylmethyl)-1-(oxolan-2-ylmethyl)thiourea
CID 47510906
1-[(4-fluorophenyl)methyl]-3-(2-methoxy-5-methylphenyl)-1-(oxolan-2-ylmethyl)thiourea
CID 4163551
3-(4-chloro-2-methoxyphenyl)-1-[[(1R)-cyclohex-3-en-1-yl]methyl]-1-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 40612979
3-[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]-1-(2-cyanoethyl)-1-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 98083170
2-(2-chloro-4-methylanilino)-N,N-bis(2-cyanoethyl)acetamide
CID 78821492

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-4-methylphenyl)-1-(2-cyanoethyl)-1-(oxolan-2-ylmethyl)thiourea?
The IUPAC name of 3-(2-chloro-4-methylphenyl)-1-(2-cyanoethyl)-1-(oxolan-2-ylmethyl)thiourea (CID 3856448) is 3-(2-chloro-4-methylphenyl)-1-(2-cyanoethyl)-1-(oxolan-2-ylmethyl)thiourea.
What is the SMILES notation for 3-(2-chloro-4-methylphenyl)-1-(2-cyanoethyl)-1-(oxolan-2-ylmethyl)thiourea?
The canonical SMILES for 3-(2-chloro-4-methylphenyl)-1-(2-cyanoethyl)-1-(oxolan-2-ylmethyl)thiourea is Cc1ccc(NC(=S)N(CCC#N)CC2CCCO2)c(Cl)c1.
What is the InChIKey of 3-(2-chloro-4-methylphenyl)-1-(2-cyanoethyl)-1-(oxolan-2-ylmethyl)thiourea?
The InChIKey is VYIDDCWSFIBKHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN3OS/c1-12-5-6-15(14(17)10-12)19-16(22)20(8-3-7-18)11-13-4-2-9-21-13/h5-6,10,13H,2-4,8-9,11H2,1H3,(H,19,22).
What are the key properties of 3-(2-chloro-4-methylphenyl)-1-(2-cyanoethyl)-1-(oxolan-2-ylmethyl)thiourea?
3-(2-chloro-4-methylphenyl)-1-(2-cyanoethyl)-1-(oxolan-2-ylmethyl)thiourea has a molecular weight of 337.88 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-4-methylphenyl)-1-(2-cyanoethyl)-1-(oxolan-2-ylmethyl)thiourea is sourced from PubChem (CID 3856448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).