1-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-(2-ethoxyphenyl)thiourea

C19H18Cl2N4OS — CID 19401423

IUPAC1-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-(2-ethoxyphenyl)thiourea
SMILESCCOc1ccccc1NC(=S)Nc1ccn(Cc2c(Cl)cccc2Cl)n1
InChIInChI=1S/C19H18Cl2N4OS/c1-2-26-17-9-4-3-8-16(17)22-19(27)23-18-10-11-25(24-18)12-13-14(20)6-5-7-15(13)21/h3-11H,2,12H2,1H3,(H2,22,23,24,27)
InChIKeyNGGVHMHJRVUWAG-UHFFFAOYSA-N
MW421.35 g/mol
LogP5.45
Rot. Bonds6

About 1-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-(2-ethoxyphenyl)thiourea

1-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-(2-ethoxyphenyl)thiourea (PubChem CID 19401423) has the molecular formula C19H18Cl2N4OS and a molecular weight of 421.35 g/mol. Its IUPAC name is 1-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-(2-ethoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-(2-ethoxyphenyl)thiourea
PubChem CID19401423
Molecular FormulaC19H18Cl2N4OS
Molecular Weight421.35 g/mol
Exact Mass420.06
IUPAC Name1-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-(2-ethoxyphenyl)thiourea
SMILESCCOc1ccccc1NC(=S)Nc1ccn(Cc2c(Cl)cccc2Cl)n1
InChIInChI=1S/C19H18Cl2N4OS/c1-2-26-17-9-4-3-8-16(17)22-19(27)23-18-10-11-25(24-18)12-13-14(20)6-5-7-15(13)21/h3-11H,2,12H2,1H3,(H2,22,23,24,27)
InChIKeyNGGVHMHJRVUWAG-UHFFFAOYSA-N
XLogP5.45
TPSA51.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.35
LogP ≤ 55.45
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-[(2,6-dichlorophenyl)methyl]pyrazol-4-yl]-3-(2-ethoxyphenyl)thiourea
CID 19343036
1-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-propan-2-ylthiourea
CID 19401451
1-(2-methoxyphenyl)-3-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19395319
1,3-bis[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19395194
1-[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(2-methoxyphenyl)thiourea
CID 19397343
1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(2,3-dimethylphenyl)thiourea
CID 17374982
1-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-3-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19401326
1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(2,4-difluorophenyl)thiourea
CID 17300752
1-[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(2-methoxyphenyl)thiourea
CID 19405412
1-(3-chloro-2-methylphenyl)-3-[1-(naphthalen-1-ylmethyl)pyrazol-3-yl]thiourea
CID 2207015
1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]thiourea
CID 19344223
1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(1-methylpyrazol-3-yl)thiourea
CID 19401629

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-(2-ethoxyphenyl)thiourea?
The IUPAC name of 1-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-(2-ethoxyphenyl)thiourea (CID 19401423) is 1-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-(2-ethoxyphenyl)thiourea.
What is the SMILES notation for 1-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-(2-ethoxyphenyl)thiourea?
The canonical SMILES for 1-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-(2-ethoxyphenyl)thiourea is CCOc1ccccc1NC(=S)Nc1ccn(Cc2c(Cl)cccc2Cl)n1.
What is the InChIKey of 1-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-(2-ethoxyphenyl)thiourea?
The InChIKey is NGGVHMHJRVUWAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl2N4OS/c1-2-26-17-9-4-3-8-16(17)22-19(27)23-18-10-11-25(24-18)12-13-14(20)6-5-7-15(13)21/h3-11H,2,12H2,1H3,(H2,22,23,24,27).
What are the key properties of 1-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-(2-ethoxyphenyl)thiourea?
1-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-(2-ethoxyphenyl)thiourea has a molecular weight of 421.35 g/mol, XLogP of 5.45, 6 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]pyrazol-3-yl]-3-(2-ethoxyphenyl)thiourea is sourced from PubChem (CID 19401423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).