1-[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(2-methoxyphenyl)thiourea

C19H18Cl2N4OS — CID 19405412

IUPAC1-[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(2-methoxyphenyl)thiourea
SMILESCOc1ccccc1NC(=S)Nc1cc(C)n(Cc2c(Cl)cccc2Cl)n1
InChIInChI=1S/C19H18Cl2N4OS/c1-12-10-18(23-19(27)22-16-8-3-4-9-17(16)26-2)24-25(12)11-13-14(20)6-5-7-15(13)21/h3-10H,11H2,1-2H3,(H2,22,23,24,27)
InChIKeyYCDCDEMCRVCPIM-UHFFFAOYSA-N
MW421.35 g/mol
LogP5.36
Rot. Bonds5

About 1-[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(2-methoxyphenyl)thiourea

1-[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(2-methoxyphenyl)thiourea (PubChem CID 19405412) has the molecular formula C19H18Cl2N4OS and a molecular weight of 421.35 g/mol. Its IUPAC name is 1-[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(2-methoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(2-methoxyphenyl)thiourea
PubChem CID19405412
Molecular FormulaC19H18Cl2N4OS
Molecular Weight421.35 g/mol
Exact Mass420.06
IUPAC Name1-[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(2-methoxyphenyl)thiourea
SMILESCOc1ccccc1NC(=S)Nc1cc(C)n(Cc2c(Cl)cccc2Cl)n1
InChIInChI=1S/C19H18Cl2N4OS/c1-12-10-18(23-19(27)22-16-8-3-4-9-17(16)26-2)24-25(12)11-13-14(20)6-5-7-15(13)21/h3-10H,11H2,1-2H3,(H2,22,23,24,27)
InChIKeyYCDCDEMCRVCPIM-UHFFFAOYSA-N
XLogP5.36
TPSA51.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.35
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(2-methoxyphenyl)thiourea
CID 19405479
1-[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-methylthiourea
CID 19405441
1-[1-[(2-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(2,3-dimethylphenyl)thiourea
CID 19403734
1-[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]thiourea
CID 19405444
1-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(2,4-dimethoxyphenyl)thiourea
CID 19405505
1-[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(4-nitrophenyl)thiourea
CID 19405411
1-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]thiourea
CID 19405462
N-[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]propanamide
CID 19339660
1-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-(2-ethoxyphenyl)thiourea
CID 19401423
1-[2,5-dichloro-4-[(2-methoxyphenyl)carbamothioylamino]phenyl]-3-(2-methoxyphenyl)thiourea
CID 1252379
1-butan-2-yl-3-[1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrazol-3-yl]thiourea
CID 19403800
N-[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-3,4-dimethylbenzamide
CID 19339600

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(2-methoxyphenyl)thiourea?
The IUPAC name of 1-[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(2-methoxyphenyl)thiourea (CID 19405412) is 1-[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(2-methoxyphenyl)thiourea.
What is the SMILES notation for 1-[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(2-methoxyphenyl)thiourea?
The canonical SMILES for 1-[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(2-methoxyphenyl)thiourea is COc1ccccc1NC(=S)Nc1cc(C)n(Cc2c(Cl)cccc2Cl)n1.
What is the InChIKey of 1-[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(2-methoxyphenyl)thiourea?
The InChIKey is YCDCDEMCRVCPIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl2N4OS/c1-12-10-18(23-19(27)22-16-8-3-4-9-17(16)26-2)24-25(12)11-13-14(20)6-5-7-15(13)21/h3-10H,11H2,1-2H3,(H2,22,23,24,27).
What are the key properties of 1-[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(2-methoxyphenyl)thiourea?
1-[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(2-methoxyphenyl)thiourea has a molecular weight of 421.35 g/mol, XLogP of 5.36, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(2-methoxyphenyl)thiourea is sourced from PubChem (CID 19405412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).