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

C16H17FN6OS — CID 19445671

IUPAC1-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-3-[1-(methoxymethyl)pyrazol-4-yl]thiourea
SMILESCOCn1cc(NC(=S)Nc2cnn(Cc3ccc(F)cc3)c2)cn1
InChIInChI=1S/C16H17FN6OS/c1-24-11-23-10-15(7-19-23)21-16(25)20-14-6-18-22(9-14)8-12-2-4-13(17)5-3-12/h2-7,9-10H,8,11H2,1H3,(H2,20,21,25)
InChIKeyATQHAHGBLYWLTE-UHFFFAOYSA-N
MW360.42 g/mol
LogP2.68
Rot. Bonds6

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

1-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-3-[1-(methoxymethyl)pyrazol-4-yl]thiourea (PubChem CID 19445671) has the molecular formula C16H17FN6OS and a molecular weight of 360.42 g/mol. Its IUPAC name is 1-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-3-[1-(methoxymethyl)pyrazol-4-yl]thiourea.

Molecular Properties

Compound Name1-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-3-[1-(methoxymethyl)pyrazol-4-yl]thiourea
PubChem CID19445671
Molecular FormulaC16H17FN6OS
Molecular Weight360.42 g/mol
Exact Mass360.12
IUPAC Name1-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-3-[1-(methoxymethyl)pyrazol-4-yl]thiourea
SMILESCOCn1cc(NC(=S)Nc2cnn(Cc3ccc(F)cc3)c2)cn1
InChIInChI=1S/C16H17FN6OS/c1-24-11-23-10-15(7-19-23)21-16(25)20-14-6-18-22(9-14)8-12-2-4-13(17)5-3-12/h2-7,9-10H,8,11H2,1H3,(H2,20,21,25)
InChIKeyATQHAHGBLYWLTE-UHFFFAOYSA-N
XLogP2.68
TPSA68.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.42
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(1-benzylpyrazol-4-yl)-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19342547
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-[3-(diethylamino)propyl]-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19342509
1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-[(4-fluorophenyl)methyl]thiourea
CID 19676762
1-cyclopropyl-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19677201
1-[1-(ethoxymethyl)pyrazol-4-yl]-3-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]thiourea
CID 19445967
1-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-3-(3-pyrazol-1-ylpropyl)thiourea
CID 19574660
1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-(2,5-difluorophenyl)thiourea
CID 4777531
1-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19342545
1-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-3-(3-methoxypropyl)thiourea
CID 19344076

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-3-[1-(methoxymethyl)pyrazol-4-yl]thiourea?
The IUPAC name of 1-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-3-[1-(methoxymethyl)pyrazol-4-yl]thiourea (CID 19445671) is 1-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-3-[1-(methoxymethyl)pyrazol-4-yl]thiourea.
What is the SMILES notation for 1-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-3-[1-(methoxymethyl)pyrazol-4-yl]thiourea?
The canonical SMILES for 1-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-3-[1-(methoxymethyl)pyrazol-4-yl]thiourea is COCn1cc(NC(=S)Nc2cnn(Cc3ccc(F)cc3)c2)cn1.
What is the InChIKey of 1-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-3-[1-(methoxymethyl)pyrazol-4-yl]thiourea?
The InChIKey is ATQHAHGBLYWLTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN6OS/c1-24-11-23-10-15(7-19-23)21-16(25)20-14-6-18-22(9-14)8-12-2-4-13(17)5-3-12/h2-7,9-10H,8,11H2,1H3,(H2,20,21,25).
What are the key properties of 1-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-3-[1-(methoxymethyl)pyrazol-4-yl]thiourea?
1-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-3-[1-(methoxymethyl)pyrazol-4-yl]thiourea has a molecular weight of 360.42 g/mol, XLogP of 2.68, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-3-[1-(methoxymethyl)pyrazol-4-yl]thiourea is sourced from PubChem (CID 19445671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).