1-[4-chloro-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-(3-methoxypropyl)thiourea

C15H18Cl2N4OS — CID 19397226

IUPAC1-[4-chloro-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-(3-methoxypropyl)thiourea
SMILESCOCCCNC(=S)Nc1nn(Cc2ccccc2Cl)cc1Cl
InChIInChI=1S/C15H18Cl2N4OS/c1-22-8-4-7-18-15(23)19-14-13(17)10-21(20-14)9-11-5-2-3-6-12(11)16/h2-3,5-6,10H,4,7-9H2,1H3,(H2,18,19,20,23)
InChIKeySSTINDCYNJJICN-UHFFFAOYSA-N
MW373.31 g/mol
LogP3.56
Rot. Bonds7

About 1-[4-chloro-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-(3-methoxypropyl)thiourea

1-[4-chloro-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-(3-methoxypropyl)thiourea (PubChem CID 19397226) has the molecular formula C15H18Cl2N4OS and a molecular weight of 373.31 g/mol. Its IUPAC name is 1-[4-chloro-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-(3-methoxypropyl)thiourea.

Molecular Properties

Compound Name1-[4-chloro-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-(3-methoxypropyl)thiourea
PubChem CID19397226
Molecular FormulaC15H18Cl2N4OS
Molecular Weight373.31 g/mol
Exact Mass372.06
IUPAC Name1-[4-chloro-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-(3-methoxypropyl)thiourea
SMILESCOCCCNC(=S)Nc1nn(Cc2ccccc2Cl)cc1Cl
InChIInChI=1S/C15H18Cl2N4OS/c1-22-8-4-7-18-15(23)19-14-13(17)10-21(20-14)9-11-5-2-3-6-12(11)16/h2-3,5-6,10H,4,7-9H2,1H3,(H2,18,19,20,23)
InChIKeySSTINDCYNJJICN-UHFFFAOYSA-N
XLogP3.56
TPSA51.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.31
LogP ≤ 53.56
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-chloro-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-methylthiourea
CID 19397242
1-[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(2-methoxyethyl)thiourea
CID 17374630
1-[4-chloro-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-[3-(diethylamino)propyl]thiourea
CID 19403388
1-[4-chloro-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-(3,5-dichlorophenyl)thiourea
CID 17375284
1-[4-bromo-1-[(4-methylphenyl)methyl]pyrazol-3-yl]-3-(3-methoxypropyl)thiourea
CID 17263519
1-[4-chloro-1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(3-ethoxypropyl)thiourea
CID 19399258
1-[4-chloro-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-(3-methylphenyl)thiourea
CID 17263735
N-[4-chloro-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2,6-dimethoxybenzamide
CID 19344949
N-[4-chloro-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2-(4-methoxyphenyl)acetamide
CID 39854132
1-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-(2-methylpropyl)thiourea
CID 17301097
1-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-methylthiourea
CID 19397061
1-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]thiourea
CID 19573118

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-(3-methoxypropyl)thiourea?
The IUPAC name of 1-[4-chloro-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-(3-methoxypropyl)thiourea (CID 19397226) is 1-[4-chloro-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-(3-methoxypropyl)thiourea.
What is the SMILES notation for 1-[4-chloro-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-(3-methoxypropyl)thiourea?
The canonical SMILES for 1-[4-chloro-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-(3-methoxypropyl)thiourea is COCCCNC(=S)Nc1nn(Cc2ccccc2Cl)cc1Cl.
What is the InChIKey of 1-[4-chloro-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-(3-methoxypropyl)thiourea?
The InChIKey is SSTINDCYNJJICN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18Cl2N4OS/c1-22-8-4-7-18-15(23)19-14-13(17)10-21(20-14)9-11-5-2-3-6-12(11)16/h2-3,5-6,10H,4,7-9H2,1H3,(H2,18,19,20,23).
What are the key properties of 1-[4-chloro-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-(3-methoxypropyl)thiourea?
1-[4-chloro-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-(3-methoxypropyl)thiourea has a molecular weight of 373.31 g/mol, XLogP of 3.56, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-(3-methoxypropyl)thiourea is sourced from PubChem (CID 19397226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).