3-(3-chloro-4-methylphenyl)-1-(2-methoxyethyl)-1-(1-pyridin-2-ylethyl)thiourea

C18H22ClN3OS — CID 3704045

IUPAC3-(3-chloro-4-methylphenyl)-1-(2-methoxyethyl)-1-(1-pyridin-2-ylethyl)thiourea
SMILESCOCCN(C(=S)Nc1ccc(C)c(Cl)c1)C(C)c1ccccn1
InChIInChI=1S/C18H22ClN3OS/c1-13-7-8-15(12-16(13)19)21-18(24)22(10-11-23-3)14(2)17-6-4-5-9-20-17/h4-9,12,14H,10-11H2,1-3H3,(H,21,24)
InChIKeyAOUVVGYWRWQHAO-UHFFFAOYSA-N
MW363.91 g/mol
LogP4.45
Rot. Bonds6

About 3-(3-chloro-4-methylphenyl)-1-(2-methoxyethyl)-1-(1-pyridin-2-ylethyl)thiourea

3-(3-chloro-4-methylphenyl)-1-(2-methoxyethyl)-1-(1-pyridin-2-ylethyl)thiourea (PubChem CID 3704045) has the molecular formula C18H22ClN3OS and a molecular weight of 363.91 g/mol. Its IUPAC name is 3-(3-chloro-4-methylphenyl)-1-(2-methoxyethyl)-1-(1-pyridin-2-ylethyl)thiourea.

Molecular Properties

Compound Name3-(3-chloro-4-methylphenyl)-1-(2-methoxyethyl)-1-(1-pyridin-2-ylethyl)thiourea
PubChem CID3704045
Molecular FormulaC18H22ClN3OS
Molecular Weight363.91 g/mol
Exact Mass363.12
IUPAC Name3-(3-chloro-4-methylphenyl)-1-(2-methoxyethyl)-1-(1-pyridin-2-ylethyl)thiourea
SMILESCOCCN(C(=S)Nc1ccc(C)c(Cl)c1)C(C)c1ccccn1
InChIInChI=1S/C18H22ClN3OS/c1-13-7-8-15(12-16(13)19)21-18(24)22(10-11-23-3)14(2)17-6-4-5-9-20-17/h4-9,12,14H,10-11H2,1-3H3,(H,21,24)
InChIKeyAOUVVGYWRWQHAO-UHFFFAOYSA-N
XLogP4.45
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.91
LogP ≤ 54.45
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-methoxyethyl)-3-(3-methylsulfanylphenyl)-1-(1-pyridin-2-ylethyl)thiourea
CID 3676202
2-[(2,5-dimethylphenyl)carbamothioyl-(1-pyridin-2-ylethyl)amino]ethyl-dimethylazanium
CID 4115208
2-(3-chloro-4-methylanilino)-1-pyridin-2-ylethanol
CID 82044991
N-(3-chloro-4-methylphenyl)-2-(2-methoxyethoxy)benzamide
CID 17355384
2-[(2-fluorophenyl)carbamothioyl-(1-pyridin-2-ylethyl)amino]ethyl-dimethylazanium
CID 4217707
1-(3-chloro-4-methylphenyl)-3-[(S)-phenyl(pyridin-4-yl)methyl]thiourea
CID 9232815
1-butan-2-yl-3-(3-chloro-4-methylphenyl)thiourea
CID 17263472
N-(3-chloro-4-methylphenyl)-3-[2-[2-methoxyethyl(methyl)amino]ethyl]benzamide
CID 146477217
N-[(3-chloro-4-methylphenyl)carbamothioyl]-4-(2-phenoxyethoxy)benzamide
CID 4953049
1-[2-(2-chlorophenoxy)ethyl]-3-(3,4-dimethylphenyl)-1-methylthiourea
CID 9241556
1-benzyl-3-(3-chloro-4-fluorophenyl)-1-(1-phenylethyl)thiourea
CID 3247846
N-(3-chloro-4-methylphenyl)-3-(hydroxymethyl)pyrazine-2-carboxamide
CID 20866916

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-methylphenyl)-1-(2-methoxyethyl)-1-(1-pyridin-2-ylethyl)thiourea?
The IUPAC name of 3-(3-chloro-4-methylphenyl)-1-(2-methoxyethyl)-1-(1-pyridin-2-ylethyl)thiourea (CID 3704045) is 3-(3-chloro-4-methylphenyl)-1-(2-methoxyethyl)-1-(1-pyridin-2-ylethyl)thiourea.
What is the SMILES notation for 3-(3-chloro-4-methylphenyl)-1-(2-methoxyethyl)-1-(1-pyridin-2-ylethyl)thiourea?
The canonical SMILES for 3-(3-chloro-4-methylphenyl)-1-(2-methoxyethyl)-1-(1-pyridin-2-ylethyl)thiourea is COCCN(C(=S)Nc1ccc(C)c(Cl)c1)C(C)c1ccccn1.
What is the InChIKey of 3-(3-chloro-4-methylphenyl)-1-(2-methoxyethyl)-1-(1-pyridin-2-ylethyl)thiourea?
The InChIKey is AOUVVGYWRWQHAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3OS/c1-13-7-8-15(12-16(13)19)21-18(24)22(10-11-23-3)14(2)17-6-4-5-9-20-17/h4-9,12,14H,10-11H2,1-3H3,(H,21,24).
What are the key properties of 3-(3-chloro-4-methylphenyl)-1-(2-methoxyethyl)-1-(1-pyridin-2-ylethyl)thiourea?
3-(3-chloro-4-methylphenyl)-1-(2-methoxyethyl)-1-(1-pyridin-2-ylethyl)thiourea has a molecular weight of 363.91 g/mol, XLogP of 4.45, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-methylphenyl)-1-(2-methoxyethyl)-1-(1-pyridin-2-ylethyl)thiourea is sourced from PubChem (CID 3704045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).