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

C17H21ClFN5S — CID 4013966

IUPAC1-butyl-3-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]thiourea
SMILESCCCCNC(=S)NN=Cc1c(C)nn(Cc2ccc(F)cc2)c1Cl
InChIInChI=1S/C17H21ClFN5S/c1-3-4-9-20-17(25)22-21-10-15-12(2)23-24(16(15)18)11-13-5-7-14(19)8-6-13/h5-8,10H,3-4,9,11H2,1-2H3,(H2,20,22,25)
InChIKeyNNJYDCRIWBDUKF-UHFFFAOYSA-N
MW381.91 g/mol
LogP3.63
Rot. Bonds7

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

1-butyl-3-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]thiourea (PubChem CID 4013966) has the molecular formula C17H21ClFN5S and a molecular weight of 381.91 g/mol. Its IUPAC name is 1-butyl-3-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]thiourea.

Molecular Properties

Compound Name1-butyl-3-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]thiourea
PubChem CID4013966
Molecular FormulaC17H21ClFN5S
Molecular Weight381.91 g/mol
Exact Mass381.12
IUPAC Name1-butyl-3-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]thiourea
SMILESCCCCNC(=S)NN=Cc1c(C)nn(Cc2ccc(F)cc2)c1Cl
InChIInChI=1S/C17H21ClFN5S/c1-3-4-9-20-17(25)22-21-10-15-12(2)23-24(16(15)18)11-13-5-7-14(19)8-6-13/h5-8,10H,3-4,9,11H2,1-2H3,(H2,20,22,25)
InChIKeyNNJYDCRIWBDUKF-UHFFFAOYSA-N
XLogP3.63
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.91
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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)methyl]-3-methylpyrazol-4-yl]methylideneamino]-3-cyclohexylthiourea
CID 3970905
N'-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]oxamide
CID 2635604
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
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]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 3957059
1-[(E)-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-3-(2-methoxyethyl)thiourea
CID 6892970
N-[(Z)-[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]methylideneamino]-4-methylbenzamide
CID 9175162
N-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 2635605
1-[(4-fluorophenyl)methylideneamino]-3-octadecylthiourea
CID 3914155
5-chloro-1-[(4-fluorophenyl)methyl]-N-hexyl-3-methylpyrazole-4-carboxamide
CID 32647072
N-[(E)-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)methylideneamino]-2-[(4-fluorophenyl)methoxy]benzamide
CID 6892777

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]thiourea?
The IUPAC name of 1-butyl-3-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]thiourea (CID 4013966) is 1-butyl-3-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]thiourea.
What is the SMILES notation for 1-butyl-3-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]thiourea?
The canonical SMILES for 1-butyl-3-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]thiourea is CCCCNC(=S)NN=Cc1c(C)nn(Cc2ccc(F)cc2)c1Cl.
What is the InChIKey of 1-butyl-3-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]thiourea?
The InChIKey is NNJYDCRIWBDUKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClFN5S/c1-3-4-9-20-17(25)22-21-10-15-12(2)23-24(16(15)18)11-13-5-7-14(19)8-6-13/h5-8,10H,3-4,9,11H2,1-2H3,(H2,20,22,25).
What are the key properties of 1-butyl-3-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]thiourea?
1-butyl-3-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]thiourea has a molecular weight of 381.91 g/mol, XLogP of 3.63, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[[5-chloro-1-[(4-fluorophenyl)methyl]-3-methylpyrazol-4-yl]methylideneamino]thiourea is sourced from PubChem (CID 4013966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).