1-[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(2-methoxyethyl)thiourea

C14H15Cl2FN4OS — CID 17374630

IUPAC1-[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(2-methoxyethyl)thiourea
SMILESCOCCNC(=S)Nc1nn(Cc2c(F)cccc2Cl)cc1Cl
InChIInChI=1S/C14H15Cl2FN4OS/c1-22-6-5-18-14(23)19-13-11(16)8-21(20-13)7-9-10(15)3-2-4-12(9)17/h2-4,8H,5-7H2,1H3,(H2,18,19,20,23)
InChIKeyNABPORLRWPPMHR-UHFFFAOYSA-N
MW377.27 g/mol
LogP3.31
Rot. Bonds6

About 1-[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(2-methoxyethyl)thiourea

1-[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(2-methoxyethyl)thiourea (PubChem CID 17374630) has the molecular formula C14H15Cl2FN4OS and a molecular weight of 377.27 g/mol. Its IUPAC name is 1-[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(2-methoxyethyl)thiourea.

Molecular Properties

Compound Name1-[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(2-methoxyethyl)thiourea
PubChem CID17374630
Molecular FormulaC14H15Cl2FN4OS
Molecular Weight377.27 g/mol
Exact Mass376.03
IUPAC Name1-[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(2-methoxyethyl)thiourea
SMILESCOCCNC(=S)Nc1nn(Cc2c(F)cccc2Cl)cc1Cl
InChIInChI=1S/C14H15Cl2FN4OS/c1-22-6-5-18-14(23)19-13-11(16)8-21(20-13)7-9-10(15)3-2-4-12(9)17/h2-4,8H,5-7H2,1H3,(H2,18,19,20,23)
InChIKeyNABPORLRWPPMHR-UHFFFAOYSA-N
XLogP3.31
TPSA51.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.27
LogP ≤ 53.31
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-(1-benzylpyrazol-4-yl)-3-[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19399416
1-[4-chloro-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-(3-methoxypropyl)thiourea
CID 19397226
1-(1-benzyl-4-chloropyrazol-3-yl)-3-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19399520
N-[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-1-methylpyrazole-3-carboxamide
CID 19262558
1-[4-chloro-1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-(2-methylpropyl)thiourea
CID 19401662
N-[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-2-phenylacetamide
CID 19396536
3-[3-[[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid
CID 19506618
1-[4-chloro-1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19403308
4-chloro-N-[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-1,3-dimethylpyrazole-5-carboxamide
CID 19477019
1-[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(3-chlorophenyl)urea
CID 19405820
1-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19397134
1-butyl-3-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19343891

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(2-methoxyethyl)thiourea?
The IUPAC name of 1-[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(2-methoxyethyl)thiourea (CID 17374630) is 1-[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(2-methoxyethyl)thiourea.
What is the SMILES notation for 1-[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(2-methoxyethyl)thiourea?
The canonical SMILES for 1-[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(2-methoxyethyl)thiourea is COCCNC(=S)Nc1nn(Cc2c(F)cccc2Cl)cc1Cl.
What is the InChIKey of 1-[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(2-methoxyethyl)thiourea?
The InChIKey is NABPORLRWPPMHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15Cl2FN4OS/c1-22-6-5-18-14(23)19-13-11(16)8-21(20-13)7-9-10(15)3-2-4-12(9)17/h2-4,8H,5-7H2,1H3,(H2,18,19,20,23).
What are the key properties of 1-[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(2-methoxyethyl)thiourea?
1-[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(2-methoxyethyl)thiourea has a molecular weight of 377.27 g/mol, XLogP of 3.31, 6 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-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(2-methoxyethyl)thiourea is sourced from PubChem (CID 17374630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).