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

C18H16ClFN4S — CID 19676762

IUPAC1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-[(4-fluorophenyl)methyl]thiourea
SMILESFc1ccc(CNC(=S)Nc2cnn(Cc3ccc(Cl)cc3)c2)cc1
InChIInChI=1S/C18H16ClFN4S/c19-15-5-1-14(2-6-15)11-24-12-17(10-22-24)23-18(25)21-9-13-3-7-16(20)8-4-13/h1-8,10,12H,9,11H2,(H2,21,23,25)
InChIKeyUAZZRLJQDOJEGD-UHFFFAOYSA-N
MW374.87 g/mol
LogP4.21
Rot. Bonds5

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

1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-[(4-fluorophenyl)methyl]thiourea (PubChem CID 19676762) has the molecular formula C18H16ClFN4S and a molecular weight of 374.87 g/mol. Its IUPAC name is 1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-[(4-fluorophenyl)methyl]thiourea.

Molecular Properties

Compound Name1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-[(4-fluorophenyl)methyl]thiourea
PubChem CID19676762
Molecular FormulaC18H16ClFN4S
Molecular Weight374.87 g/mol
Exact Mass374.08
IUPAC Name1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-[(4-fluorophenyl)methyl]thiourea
SMILESFc1ccc(CNC(=S)Nc2cnn(Cc3ccc(Cl)cc3)c2)cc1
InChIInChI=1S/C18H16ClFN4S/c19-15-5-1-14(2-6-15)11-24-12-17(10-22-24)23-18(25)21-9-13-3-7-16(20)8-4-13/h1-8,10,12H,9,11H2,(H2,21,23,25)
InChIKeyUAZZRLJQDOJEGD-UHFFFAOYSA-N
XLogP4.21
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.87
LogP ≤ 54.21
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-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19342399
1-benzyl-3-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19342344
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-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19342397
1-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-3-propan-2-ylthiourea
CID 19342544
1-(3-fluorophenyl)-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19677176
1-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-3-[1-(methoxymethyl)pyrazol-4-yl]thiourea
CID 19445671
1-cyclopropyl-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19677201
1-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea
CID 19324821
[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]carbamic acid
CID 69075469
1-(3-chloro-4-fluorophenyl)-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]urea
CID 25237620

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-[(4-fluorophenyl)methyl]thiourea?
The IUPAC name of 1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-[(4-fluorophenyl)methyl]thiourea (CID 19676762) is 1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-[(4-fluorophenyl)methyl]thiourea.
What is the SMILES notation for 1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-[(4-fluorophenyl)methyl]thiourea?
The canonical SMILES for 1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-[(4-fluorophenyl)methyl]thiourea is Fc1ccc(CNC(=S)Nc2cnn(Cc3ccc(Cl)cc3)c2)cc1.
What is the InChIKey of 1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-[(4-fluorophenyl)methyl]thiourea?
The InChIKey is UAZZRLJQDOJEGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClFN4S/c19-15-5-1-14(2-6-15)11-24-12-17(10-22-24)23-18(25)21-9-13-3-7-16(20)8-4-13/h1-8,10,12H,9,11H2,(H2,21,23,25).
What are the key properties of 1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-[(4-fluorophenyl)methyl]thiourea?
1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-[(4-fluorophenyl)methyl]thiourea has a molecular weight of 374.87 g/mol, XLogP of 4.21, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-[(4-fluorophenyl)methyl]thiourea is sourced from PubChem (CID 19676762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).