1-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]-3-cyclohexylthiourea

C19H23ClFN5S — CID 3970905

IUPAC1-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]-3-cyclohexylthiourea
SMILESCc1nn(Cc2ccc(F)cc2)c(Cl)c1C=NNC(=S)NC1CCCCC1
InChIInChI=1S/C19H23ClFN5S/c1-13-17(11-22-24-19(27)23-16-5-3-2-4-6-16)18(20)26(25-13)12-14-7-9-15(21)10-8-14/h7-11,16H,2-6,12H2,1H3,(H2,23,24,27)
InChIKeyIEKJGYHDJMGJPB-UHFFFAOYSA-N
MW407.95 g/mol
LogP4.16
Rot. Bonds5

About 1-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]-3-cyclohexylthiourea

1-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]-3-cyclohexylthiourea (PubChem CID 3970905) has the molecular formula C19H23ClFN5S and a molecular weight of 407.95 g/mol. Its IUPAC name is 1-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]-3-cyclohexylthiourea.

Molecular Properties

Compound Name1-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]-3-cyclohexylthiourea
PubChem CID3970905
Molecular FormulaC19H23ClFN5S
Molecular Weight407.95 g/mol
Exact Mass407.13
IUPAC Name1-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]-3-cyclohexylthiourea
SMILESCc1nn(Cc2ccc(F)cc2)c(Cl)c1C=NNC(=S)NC1CCCCC1
InChIInChI=1S/C19H23ClFN5S/c1-13-17(11-22-24-19(27)23-16-5-3-2-4-6-16)18(20)26(25-13)12-14-7-9-15(21)10-8-14/h7-11,16H,2-6,12H2,1H3,(H2,23,24,27)
InChIKeyIEKJGYHDJMGJPB-UHFFFAOYSA-N
XLogP4.16
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.95
LogP ≤ 54.16
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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Related Compounds

1-butyl-3-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]thiourea
CID 4013966
N'-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]oxamide
CID 2635604
1-cyclopentyl-3-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 2211968
1-[(Z)-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylideneamino]-3-methylthiourea
CID 9071564
N-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]-2-hydroxybenzamide
CID 5137601
1-[[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-3-cyclohexylthiourea
CID 3881259
N-[(Z)-[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]-2-fluorobenzamide
CID 9235281
N-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 2635605
N-[(Z)-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylideneamino]-4-methylbenzamide
CID 9175162
N-[(E)-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-2-[(4-fluorophenyl)methoxy]benzamide
CID 6892777
N-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 3957059
4-[(Z)-[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]-3-cyclopropyl-1H-1,2,4-triazole-5-thione
CID 9357876

Frequently Asked Questions

What is the IUPAC name of 1-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]-3-cyclohexylthiourea?
The IUPAC name of 1-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]-3-cyclohexylthiourea (CID 3970905) is 1-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]-3-cyclohexylthiourea.
What is the SMILES notation for 1-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]-3-cyclohexylthiourea?
The canonical SMILES for 1-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]-3-cyclohexylthiourea is Cc1nn(Cc2ccc(F)cc2)c(Cl)c1C=NNC(=S)NC1CCCCC1.
What is the InChIKey of 1-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]-3-cyclohexylthiourea?
The InChIKey is IEKJGYHDJMGJPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClFN5S/c1-13-17(11-22-24-19(27)23-16-5-3-2-4-6-16)18(20)26(25-13)12-14-7-9-15(21)10-8-14/h7-11,16H,2-6,12H2,1H3,(H2,23,24,27).
What are the key properties of 1-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]-3-cyclohexylthiourea?
1-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]-3-cyclohexylthiourea has a molecular weight of 407.95 g/mol, XLogP of 4.16, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]-3-cyclohexylthiourea is sourced from PubChem (CID 3970905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).