1-[(Z)-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methylideneamino]-3-(furan-2-ylmethyl)thiourea

C18H18FN5OS — CID 9294504

IUPAC1-[(Z)-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methylideneamino]-3-(furan-2-ylmethyl)thiourea
SMILESCc1nn(-c2ccc(F)cc2)c(C)c1/C=N\NC(=S)NCc1ccco1
InChIInChI=1S/C18H18FN5OS/c1-12-17(11-21-22-18(26)20-10-16-4-3-9-25-16)13(2)24(23-12)15-7-5-14(19)6-8-15/h3-9,11H,10H2,1-2H3,(H2,20,22,26)/b21-11-
InChIKeyZABCMSFRKONOLR-NHDPSOOVSA-N
MW371.44 g/mol
LogP3.22
Rot. Bonds5

About 1-[(Z)-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methylideneamino]-3-(furan-2-ylmethyl)thiourea

1-[(Z)-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methylideneamino]-3-(furan-2-ylmethyl)thiourea (PubChem CID 9294504) has the molecular formula C18H18FN5OS and a molecular weight of 371.44 g/mol. Its IUPAC name is 1-[(Z)-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methylideneamino]-3-(furan-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-[(Z)-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methylideneamino]-3-(furan-2-ylmethyl)thiourea
PubChem CID9294504
Molecular FormulaC18H18FN5OS
Molecular Weight371.44 g/mol
Exact Mass371.12
IUPAC Name1-[(Z)-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methylideneamino]-3-(furan-2-ylmethyl)thiourea
SMILESCc1nn(-c2ccc(F)cc2)c(C)c1/C=N\NC(=S)NCc1ccco1
InChIInChI=1S/C18H18FN5OS/c1-12-17(11-21-22-18(26)20-10-16-4-3-9-25-16)13(2)24(23-12)15-7-5-14(19)6-8-15/h3-9,11H,10H2,1-2H3,(H2,20,22,26)/b21-11-
InChIKeyZABCMSFRKONOLR-NHDPSOOVSA-N
XLogP3.22
TPSA67.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

Analyze 1-[(Z)-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methylideneamino]-3-(furan-2-ylmethyl)thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methylideneamino]-3-(furan-2-ylmethyl)thiourea?
The IUPAC name of 1-[(Z)-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methylideneamino]-3-(furan-2-ylmethyl)thiourea (CID 9294504) is 1-[(Z)-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methylideneamino]-3-(furan-2-ylmethyl)thiourea.
What is the SMILES notation for 1-[(Z)-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methylideneamino]-3-(furan-2-ylmethyl)thiourea?
The canonical SMILES for 1-[(Z)-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methylideneamino]-3-(furan-2-ylmethyl)thiourea is Cc1nn(-c2ccc(F)cc2)c(C)c1/C=N\NC(=S)NCc1ccco1.
What is the InChIKey of 1-[(Z)-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methylideneamino]-3-(furan-2-ylmethyl)thiourea?
The InChIKey is ZABCMSFRKONOLR-NHDPSOOVSA-N. The full InChI is InChI=1S/C18H18FN5OS/c1-12-17(11-21-22-18(26)20-10-16-4-3-9-25-16)13(2)24(23-12)15-7-5-14(19)6-8-15/h3-9,11H,10H2,1-2H3,(H2,20,22,26)/b21-11-.
What are the key properties of 1-[(Z)-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methylideneamino]-3-(furan-2-ylmethyl)thiourea?
1-[(Z)-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methylideneamino]-3-(furan-2-ylmethyl)thiourea has a molecular weight of 371.44 g/mol, XLogP of 3.22, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methylideneamino]-3-(furan-2-ylmethyl)thiourea is sourced from PubChem (CID 9294504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).