1-[(E)-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-3-methylthiourea

C13H13ClFN5S — CID 6901649

IUPAC1-[(E)-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-3-methylthiourea
SMILESCNC(=S)N/N=C/c1c(C)nn(-c2ccc(F)cc2)c1Cl
InChIInChI=1S/C13H13ClFN5S/c1-8-11(7-17-18-13(21)16-2)12(14)20(19-8)10-5-3-9(15)4-6-10/h3-7H,1-2H3,(H2,16,18,21)/b17-7+
InChIKeyNPGFNUAMXHYAGM-REZTVBANSA-N
MW325.80 g/mol
LogP2.40
Rot. Bonds3

About 1-[(E)-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-3-methylthiourea

1-[(E)-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-3-methylthiourea (PubChem CID 6901649) has the molecular formula C13H13ClFN5S and a molecular weight of 325.80 g/mol. Its IUPAC name is 1-[(E)-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-3-methylthiourea.

Molecular Properties

Compound Name1-[(E)-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-3-methylthiourea
PubChem CID6901649
Molecular FormulaC13H13ClFN5S
Molecular Weight325.80 g/mol
Exact Mass325.06
IUPAC Name1-[(E)-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-3-methylthiourea
SMILESCNC(=S)N/N=C/c1c(C)nn(-c2ccc(F)cc2)c1Cl
InChIInChI=1S/C13H13ClFN5S/c1-8-11(7-17-18-13(21)16-2)12(14)20(19-8)10-5-3-9(15)4-6-10/h3-7H,1-2H3,(H2,16,18,21)/b17-7+
InChIKeyNPGFNUAMXHYAGM-REZTVBANSA-N
XLogP2.40
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.80
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-3-methylthiourea?
The IUPAC name of 1-[(E)-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-3-methylthiourea (CID 6901649) is 1-[(E)-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-3-methylthiourea.
What is the SMILES notation for 1-[(E)-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-3-methylthiourea?
The canonical SMILES for 1-[(E)-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-3-methylthiourea is CNC(=S)N/N=C/c1c(C)nn(-c2ccc(F)cc2)c1Cl.
What is the InChIKey of 1-[(E)-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-3-methylthiourea?
The InChIKey is NPGFNUAMXHYAGM-REZTVBANSA-N. The full InChI is InChI=1S/C13H13ClFN5S/c1-8-11(7-17-18-13(21)16-2)12(14)20(19-8)10-5-3-9(15)4-6-10/h3-7H,1-2H3,(H2,16,18,21)/b17-7+.
What are the key properties of 1-[(E)-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-3-methylthiourea?
1-[(E)-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-3-methylthiourea has a molecular weight of 325.80 g/mol, XLogP of 2.40, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-3-methylthiourea is sourced from PubChem (CID 6901649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).