1-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(3-ethoxypropyl)thiourea

C16H19Cl3N4OS — CID 19399258

IUPAC1-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(3-ethoxypropyl)thiourea
SMILESCCOCCCNC(=S)Nc1nn(Cc2ccc(Cl)c(Cl)c2)cc1Cl
InChIInChI=1S/C16H19Cl3N4OS/c1-2-24-7-3-6-20-16(25)21-15-14(19)10-23(22-15)9-11-4-5-12(17)13(18)8-11/h4-5,8,10H,2-3,6-7,9H2,1H3,(H2,20,21,22,25)
InChIKeyHBPQIFHLAWQTIB-UHFFFAOYSA-N
MW421.78 g/mol
LogP4.60
Rot. Bonds8

About 1-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(3-ethoxypropyl)thiourea

1-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(3-ethoxypropyl)thiourea (PubChem CID 19399258) has the molecular formula C16H19Cl3N4OS and a molecular weight of 421.78 g/mol. Its IUPAC name is 1-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(3-ethoxypropyl)thiourea.

Molecular Properties

Compound Name1-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(3-ethoxypropyl)thiourea
PubChem CID19399258
Molecular FormulaC16H19Cl3N4OS
Molecular Weight421.78 g/mol
Exact Mass420.03
IUPAC Name1-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(3-ethoxypropyl)thiourea
SMILESCCOCCCNC(=S)Nc1nn(Cc2ccc(Cl)c(Cl)c2)cc1Cl
InChIInChI=1S/C16H19Cl3N4OS/c1-2-24-7-3-6-20-16(25)21-15-14(19)10-23(22-15)9-11-4-5-12(17)13(18)8-11/h4-5,8,10H,2-3,6-7,9H2,1H3,(H2,20,21,22,25)
InChIKeyHBPQIFHLAWQTIB-UHFFFAOYSA-N
XLogP4.60
TPSA51.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.78
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-(3-ethoxypropyl)thiourea
CID 19399136
1-[4-chloro-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-(3-methoxypropyl)thiourea
CID 19397226
1-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(2,5-dimethylphenyl)thiourea
CID 17375257
1-butyl-3-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]thiourea
CID 4772594
1-[4-chloro-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-propylthiourea
CID 17266174
1-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-naphthalen-1-ylthiourea
CID 19399245
1-[4-chloro-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]thiourea
CID 19403366
1-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19399295
1-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-(2-phenylethyl)thiourea
CID 19401468
N-[(3,4-dichlorophenyl)methyl]-3-ethoxypropan-1-amine
CID 4719417
1-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-(3-methoxypropyl)thiourea
CID 17263519
1-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-(2,5-dichlorophenyl)thiourea
CID 19401475

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(3-ethoxypropyl)thiourea?
The IUPAC name of 1-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(3-ethoxypropyl)thiourea (CID 19399258) is 1-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(3-ethoxypropyl)thiourea.
What is the SMILES notation for 1-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(3-ethoxypropyl)thiourea?
The canonical SMILES for 1-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(3-ethoxypropyl)thiourea is CCOCCCNC(=S)Nc1nn(Cc2ccc(Cl)c(Cl)c2)cc1Cl.
What is the InChIKey of 1-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(3-ethoxypropyl)thiourea?
The InChIKey is HBPQIFHLAWQTIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19Cl3N4OS/c1-2-24-7-3-6-20-16(25)21-15-14(19)10-23(22-15)9-11-4-5-12(17)13(18)8-11/h4-5,8,10H,2-3,6-7,9H2,1H3,(H2,20,21,22,25).
What are the key properties of 1-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(3-ethoxypropyl)thiourea?
1-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(3-ethoxypropyl)thiourea has a molecular weight of 421.78 g/mol, XLogP of 4.60, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(3-ethoxypropyl)thiourea is sourced from PubChem (CID 19399258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).