1-[(E)-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-3-(2-methoxyethyl)thiourea

C15H17ClFN5OS — CID 6892970

IUPAC1-[(E)-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-3-(2-methoxyethyl)thiourea
SMILESCOCCNC(=S)N/N=C/c1c(C)nn(-c2ccc(F)cc2)c1Cl
InChIInChI=1S/C15H17ClFN5OS/c1-10-13(9-19-20-15(24)18-7-8-23-2)14(16)22(21-10)12-5-3-11(17)4-6-12/h3-6,9H,7-8H2,1-2H3,(H2,18,20,24)/b19-9+
InChIKeyNFOJYNMUDIJWOS-DJKKODMXSA-N
MW369.85 g/mol
LogP2.42
Rot. Bonds6

About 1-[(E)-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-3-(2-methoxyethyl)thiourea

1-[(E)-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-3-(2-methoxyethyl)thiourea (PubChem CID 6892970) has the molecular formula C15H17ClFN5OS and a molecular weight of 369.85 g/mol. Its IUPAC name is 1-[(E)-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-3-(2-methoxyethyl)thiourea.

Molecular Properties

Compound Name1-[(E)-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-3-(2-methoxyethyl)thiourea
PubChem CID6892970
Molecular FormulaC15H17ClFN5OS
Molecular Weight369.85 g/mol
Exact Mass369.08
IUPAC Name1-[(E)-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-3-(2-methoxyethyl)thiourea
SMILESCOCCNC(=S)N/N=C/c1c(C)nn(-c2ccc(F)cc2)c1Cl
InChIInChI=1S/C15H17ClFN5OS/c1-10-13(9-19-20-15(24)18-7-8-23-2)14(16)22(21-10)12-5-3-11(17)4-6-12/h3-6,9H,7-8H2,1-2H3,(H2,18,20,24)/b19-9+
InChIKeyNFOJYNMUDIJWOS-DJKKODMXSA-N
XLogP2.42
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.85
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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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Related Compounds

1-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-3-(2,5-dimethylphenyl)thiourea
CID 2444444
N-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]pyridine-4-carboxamide
CID 2344277
[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate
CID 8952965
N-[(Z)-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]pyridine-2-carboxamide
CID 8005059
N-[(E)-[5-chloro-3-methyl-1-(4-methylphenyl)pyrazol-4-yl]methylideneamino]-2-(4-fluorophenoxy)acetamide
CID 6893283
N-[2-[2-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylidene]hydrazinyl]-2-oxoethyl]-4-fluorobenzamide
CID 5023705
1-butyl-3-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]thiourea
CID 4013966
N-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-2,5-dimethylfuran-3-carboxamide
CID 2122618
N-[(E)-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-2-naphthalen-2-yloxyacetamide
CID 46662584
N-[(Z)-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-2,4-difluoroaniline
CID 9058452
1-[(3,4-dichlorophenyl)methylideneamino]-3-(2-methoxyethyl)thiourea
CID 2378477
2-(benzotriazol-1-yl)-N-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]acetamide
CID 2359228

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-3-(2-methoxyethyl)thiourea?
The IUPAC name of 1-[(E)-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-3-(2-methoxyethyl)thiourea (CID 6892970) is 1-[(E)-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-3-(2-methoxyethyl)thiourea.
What is the SMILES notation for 1-[(E)-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-3-(2-methoxyethyl)thiourea?
The canonical SMILES for 1-[(E)-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-3-(2-methoxyethyl)thiourea is COCCNC(=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-(2-methoxyethyl)thiourea?
The InChIKey is NFOJYNMUDIJWOS-DJKKODMXSA-N. The full InChI is InChI=1S/C15H17ClFN5OS/c1-10-13(9-19-20-15(24)18-7-8-23-2)14(16)22(21-10)12-5-3-11(17)4-6-12/h3-6,9H,7-8H2,1-2H3,(H2,18,20,24)/b19-9+.
What are the key properties of 1-[(E)-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-3-(2-methoxyethyl)thiourea?
1-[(E)-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-3-(2-methoxyethyl)thiourea has a molecular weight of 369.85 g/mol, XLogP of 2.42, 6 rotatable bonds, 2 hydrogen bond donors, and 5 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-(2-methoxyethyl)thiourea is sourced from PubChem (CID 6892970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).