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

C18H21ClFN5S — CID 2399175

IUPAC1-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-3-cyclohexylthiourea
SMILESCc1nn(-c2ccc(F)cc2)c(Cl)c1C=NNC(=S)NC1CCCCC1
InChIInChI=1S/C18H21ClFN5S/c1-12-16(11-21-23-18(26)22-14-5-3-2-4-6-14)17(19)25(24-12)15-9-7-13(20)8-10-15/h7-11,14H,2-6H2,1H3,(H2,22,23,26)
InChIKeyPGUSVQIIJSPRTR-UHFFFAOYSA-N
MW393.92 g/mol
LogP4.10
Rot. Bonds4

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

1-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-3-cyclohexylthiourea (PubChem CID 2399175) has the molecular formula C18H21ClFN5S and a molecular weight of 393.92 g/mol. Its IUPAC name is 1-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-3-cyclohexylthiourea.

Molecular Properties

Compound Name1-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-3-cyclohexylthiourea
PubChem CID2399175
Molecular FormulaC18H21ClFN5S
Molecular Weight393.92 g/mol
Exact Mass393.12
IUPAC Name1-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-3-cyclohexylthiourea
SMILESCc1nn(-c2ccc(F)cc2)c(Cl)c1C=NNC(=S)NC1CCCCC1
InChIInChI=1S/C18H21ClFN5S/c1-12-16(11-21-23-18(26)22-14-5-3-2-4-6-14)17(19)25(24-12)15-9-7-13(20)8-10-15/h7-11,14H,2-6H2,1H3,(H2,22,23,26)
InChIKeyPGUSVQIIJSPRTR-UHFFFAOYSA-N
XLogP4.10
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.92
LogP ≤ 54.10
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-[(E)-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-3-methylthiourea
CID 6901649
4-[(E)-[5-chloro-3-methyl-1-(4-methylphenyl)pyrazol-4-yl]methylideneamino]-3-methyl-1H-1,2,4-triazole-5-thione
CID 6904960
(2E)-N-(2,4-dichlorophenyl)-2-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methylidene]hydrazinecarbothioamide
CID 6884691
1-[(E)-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-3-ethylthiourea
CID 6902783
1-[(E)-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-3-methylthiourea
CID 6902821
4-[(E)-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione
CID 6905120
5-chloro-3-methyl-1-phenyl-1H-pyrazole-4-carbaldehyde N-methylthiosemicarbazone
CID 9564687
3-(4-chlorophenyl)-4-[(E)-(3,5-dimethyl-1-phenylpyrazol-4-yl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6861210
N-[[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]methyl]cyclohexanamine
CID 156009768
(E)-1-((5-chloro-3-methyl-1-phenyl-1H-pyrazol-4-yl)methylidene)-2-phenylhydrazine
CID 9600479
4-[(E)-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-3-ethyl-1H-1,2,4-triazole-5-thione
CID 6905714
3-(3-chloro-4-fluorophenyl)-1-methyl-1-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]thiourea
CID 970401

Frequently Asked Questions

What is the IUPAC name of 1-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-3-cyclohexylthiourea?
The IUPAC name of 1-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-3-cyclohexylthiourea (CID 2399175) is 1-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-3-cyclohexylthiourea.
What is the SMILES notation for 1-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-3-cyclohexylthiourea?
The canonical SMILES for 1-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-3-cyclohexylthiourea is Cc1nn(-c2ccc(F)cc2)c(Cl)c1C=NNC(=S)NC1CCCCC1.
What is the InChIKey of 1-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-3-cyclohexylthiourea?
The InChIKey is PGUSVQIIJSPRTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClFN5S/c1-12-16(11-21-23-18(26)22-14-5-3-2-4-6-14)17(19)25(24-12)15-9-7-13(20)8-10-15/h7-11,14H,2-6H2,1H3,(H2,22,23,26).
What are the key properties of 1-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-3-cyclohexylthiourea?
1-[[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-3-cyclohexylthiourea has a molecular weight of 393.92 g/mol, XLogP of 4.10, 4 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)-3-methylpyrazol-4-yl]methylideneamino]-3-cyclohexylthiourea is sourced from PubChem (CID 2399175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).