1-(3-chloro-4-fluorophenyl)-3-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]thiourea

C18H16ClFN4OS — CID 19343827

IUPAC1-(3-chloro-4-fluorophenyl)-3-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]thiourea
SMILESCOc1cccc(Cn2cc(NC(=S)Nc3ccc(F)c(Cl)c3)cn2)c1
InChIInChI=1S/C18H16ClFN4OS/c1-25-15-4-2-3-12(7-15)10-24-11-14(9-21-24)23-18(26)22-13-5-6-17(20)16(19)8-13/h2-9,11H,10H2,1H3,(H2,22,23,26)
InChIKeyGWBNCGXFOMRPNW-UHFFFAOYSA-N
MW390.87 g/mol
LogP4.54
Rot. Bonds5

About 1-(3-chloro-4-fluorophenyl)-3-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]thiourea

1-(3-chloro-4-fluorophenyl)-3-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]thiourea (PubChem CID 19343827) has the molecular formula C18H16ClFN4OS and a molecular weight of 390.87 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-3-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]thiourea.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-3-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]thiourea
PubChem CID19343827
Molecular FormulaC18H16ClFN4OS
Molecular Weight390.87 g/mol
Exact Mass390.07
IUPAC Name1-(3-chloro-4-fluorophenyl)-3-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]thiourea
SMILESCOc1cccc(Cn2cc(NC(=S)Nc3ccc(F)c(Cl)c3)cn2)c1
InChIInChI=1S/C18H16ClFN4OS/c1-25-15-4-2-3-12(7-15)10-24-11-14(9-21-24)23-18(26)22-13-5-6-17(20)16(19)8-13/h2-9,11H,10H2,1H3,(H2,22,23,26)
InChIKeyGWBNCGXFOMRPNW-UHFFFAOYSA-N
XLogP4.54
TPSA51.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.87
LogP ≤ 54.54
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-(3-chloro-4-fluorophenyl)-3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19344082
1-(4-ethylphenyl)-3-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]thiourea
CID 19343839
1-(3-chloro-4-methylphenyl)-3-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]urea
CID 2956043
1-[(1-ethylpyrazol-4-yl)methyl]-3-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]thiourea
CID 19343854
1-(3-chlorophenyl)-3-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19344144
1-(3-chloro-4-fluorophenyl)-3-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]urea
CID 39853575
1-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-3-[1-[(2,6-dichlorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19343051
1-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-3-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19343653
1-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-3-ethylthiourea
CID 19344162
N-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]pentanamide
CID 35521519
1-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-3-(3-methoxyphenyl)thiourea
CID 19401229
1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19342399

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]thiourea?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]thiourea (CID 19343827) is 1-(3-chloro-4-fluorophenyl)-3-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]thiourea.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-3-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]thiourea?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-3-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]thiourea is COc1cccc(Cn2cc(NC(=S)Nc3ccc(F)c(Cl)c3)cn2)c1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-3-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]thiourea?
The InChIKey is GWBNCGXFOMRPNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClFN4OS/c1-25-15-4-2-3-12(7-15)10-24-11-14(9-21-24)23-18(26)22-13-5-6-17(20)16(19)8-13/h2-9,11H,10H2,1H3,(H2,22,23,26).
What are the key properties of 1-(3-chloro-4-fluorophenyl)-3-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]thiourea?
1-(3-chloro-4-fluorophenyl)-3-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]thiourea has a molecular weight of 390.87 g/mol, XLogP of 4.54, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-3-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]thiourea is sourced from PubChem (CID 19343827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).