1,3-bis[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]thiourea

C21H16Cl2F2N6S — CID 19395194

IUPAC1,3-bis[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]thiourea
SMILESFc1cccc(Cl)c1Cn1ccc(NC(=S)Nc2ccn(Cc3c(F)cccc3Cl)n2)n1
InChIInChI=1S/C21H16Cl2F2N6S/c22-15-3-1-5-17(24)13(15)11-30-9-7-19(28-30)26-21(32)27-20-8-10-31(29-20)12-14-16(23)4-2-6-18(14)25/h1-10H,11-12H2,(H2,26,27,28,29,32)
InChIKeyWRFSYYFEEZTVRT-UHFFFAOYSA-N
MW493.37 g/mol
LogP5.57
Rot. Bonds6

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

1,3-bis[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]thiourea (PubChem CID 19395194) has the molecular formula C21H16Cl2F2N6S and a molecular weight of 493.37 g/mol. Its IUPAC name is 1,3-bis[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]thiourea.

Molecular Properties

Compound Name1,3-bis[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]thiourea
PubChem CID19395194
Molecular FormulaC21H16Cl2F2N6S
Molecular Weight493.37 g/mol
Exact Mass492.05
IUPAC Name1,3-bis[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]thiourea
SMILESFc1cccc(Cl)c1Cn1ccc(NC(=S)Nc2ccn(Cc3c(F)cccc3Cl)n2)n1
InChIInChI=1S/C21H16Cl2F2N6S/c22-15-3-1-5-17(24)13(15)11-30-9-7-19(28-30)26-21(32)27-20-8-10-31(29-20)12-14-16(23)4-2-6-18(14)25/h1-10H,11-12H2,(H2,26,27,28,29,32)
InChIKeyWRFSYYFEEZTVRT-UHFFFAOYSA-N
XLogP5.57
TPSA59.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.37
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(1-methylpyrazol-3-yl)thiourea
CID 19401629
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-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(2,4-difluorophenyl)thiourea
CID 17300752
1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(2,3-dimethylphenyl)thiourea
CID 17374982
N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]acetamide
CID 1247534
1-(1-benzyl-4-chloropyrazol-3-yl)-3-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19399520
1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-[(2,5-dimethylpyrazol-3-yl)methyl]thiourea
CID 19326894
1-[4-bromo-1-[(4-fluorophenyl)methyl]pyrazol-3-yl]-3-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19397438
1-[1-[(4-bromophenyl)methyl]pyrazol-4-yl]-3-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19343465
1-[(4-bromo-1-methylpyrazol-5-yl)methyl]-3-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19327019
1-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-3-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19401326
4-benzyl-N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]piperazine-1-carbothioamide
CID 17024064

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]thiourea?
The IUPAC name of 1,3-bis[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]thiourea (CID 19395194) is 1,3-bis[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]thiourea.
What is the SMILES notation for 1,3-bis[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]thiourea?
The canonical SMILES for 1,3-bis[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]thiourea is Fc1cccc(Cl)c1Cn1ccc(NC(=S)Nc2ccn(Cc3c(F)cccc3Cl)n2)n1.
What is the InChIKey of 1,3-bis[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]thiourea?
The InChIKey is WRFSYYFEEZTVRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2F2N6S/c22-15-3-1-5-17(24)13(15)11-30-9-7-19(28-30)26-21(32)27-20-8-10-31(29-20)12-14-16(23)4-2-6-18(14)25/h1-10H,11-12H2,(H2,26,27,28,29,32).
What are the key properties of 1,3-bis[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]thiourea?
1,3-bis[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]thiourea has a molecular weight of 493.37 g/mol, XLogP of 5.57, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]thiourea is sourced from PubChem (CID 19395194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).