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

C17H13ClF2N4S — CID 19344082

IUPAC1-(3-chloro-4-fluorophenyl)-3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]thiourea
SMILESFc1cccc(Cn2cc(NC(=S)Nc3ccc(F)c(Cl)c3)cn2)c1
InChIInChI=1S/C17H13ClF2N4S/c18-15-7-13(4-5-16(15)20)22-17(25)23-14-8-21-24(10-14)9-11-2-1-3-12(19)6-11/h1-8,10H,9H2,(H2,22,23,25)
InChIKeyVHVQUZCMDIRJBT-UHFFFAOYSA-N
MW378.84 g/mol
LogP4.67
Rot. Bonds4

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

1-(3-chloro-4-fluorophenyl)-3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]thiourea (PubChem CID 19344082) has the molecular formula C17H13ClF2N4S and a molecular weight of 378.84 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]thiourea.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]thiourea
PubChem CID19344082
Molecular FormulaC17H13ClF2N4S
Molecular Weight378.84 g/mol
Exact Mass378.05
IUPAC Name1-(3-chloro-4-fluorophenyl)-3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]thiourea
SMILESFc1cccc(Cn2cc(NC(=S)Nc3ccc(F)c(Cl)c3)cn2)c1
InChIInChI=1S/C17H13ClF2N4S/c18-15-7-13(4-5-16(15)20)22-17(25)23-14-8-21-24(10-14)9-11-2-1-3-12(19)6-11/h1-8,10H,9H2,(H2,22,23,25)
InChIKeyVHVQUZCMDIRJBT-UHFFFAOYSA-N
XLogP4.67
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.84
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-methoxyphenyl)methyl]pyrazol-4-yl]thiourea
CID 19343827
1-[4-chloro-1-[(3-fluorophenyl)methyl]pyrazol-3-yl]-3-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19401238
1-(3-fluorophenyl)-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19677176
1-(3-chlorophenyl)-3-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19344144
1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19342399
1-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-3-[1-[(2,6-dichlorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19343051
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-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19343653
1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-(2,5-difluorophenyl)thiourea
CID 4777531
1-(1-benzylpyrazol-4-yl)-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19342547
1-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-3-(3-methoxypropyl)thiourea
CID 19344076
1-[(2S)-butan-2-yl]-3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]thiourea
CID 51391449

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]thiourea?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]thiourea (CID 19344082) is 1-(3-chloro-4-fluorophenyl)-3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]thiourea.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]thiourea?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]thiourea is Fc1cccc(Cn2cc(NC(=S)Nc3ccc(F)c(Cl)c3)cn2)c1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]thiourea?
The InChIKey is VHVQUZCMDIRJBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClF2N4S/c18-15-7-13(4-5-16(15)20)22-17(25)23-14-8-21-24(10-14)9-11-2-1-3-12(19)6-11/h1-8,10H,9H2,(H2,22,23,25).
What are the key properties of 1-(3-chloro-4-fluorophenyl)-3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]thiourea?
1-(3-chloro-4-fluorophenyl)-3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]thiourea has a molecular weight of 378.84 g/mol, XLogP of 4.67, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]thiourea is sourced from PubChem (CID 19344082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).