1-(3-chloro-4-fluorophenyl)-3-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]thiourea

C15H18ClFN4S — CID 2954831

IUPAC1-(3-chloro-4-fluorophenyl)-3-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]thiourea
SMILESCCn1cc(C(C)NC(=S)Nc2ccc(F)c(Cl)c2)c(C)n1
InChIInChI=1S/C15H18ClFN4S/c1-4-21-8-12(10(3)20-21)9(2)18-15(22)19-11-5-6-14(17)13(16)7-11/h5-9H,4H2,1-3H3,(H2,18,19,22)
InChIKeyAGGGFGOPVUCWBR-UHFFFAOYSA-N
MW340.86 g/mol
LogP4.05
Rot. Bonds4

About 1-(3-chloro-4-fluorophenyl)-3-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]thiourea

1-(3-chloro-4-fluorophenyl)-3-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]thiourea (PubChem CID 2954831) has the molecular formula C15H18ClFN4S and a molecular weight of 340.86 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-3-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]thiourea.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-3-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]thiourea
PubChem CID2954831
Molecular FormulaC15H18ClFN4S
Molecular Weight340.86 g/mol
Exact Mass340.09
IUPAC Name1-(3-chloro-4-fluorophenyl)-3-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]thiourea
SMILESCCn1cc(C(C)NC(=S)Nc2ccc(F)c(Cl)c2)c(C)n1
InChIInChI=1S/C15H18ClFN4S/c1-4-21-8-12(10(3)20-21)9(2)18-15(22)19-11-5-6-14(17)13(16)7-11/h5-9H,4H2,1-3H3,(H2,18,19,22)
InChIKeyAGGGFGOPVUCWBR-UHFFFAOYSA-N
XLogP4.05
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.86
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(2E)-N-(2,4-dichlorophenyl)-2-[(1,3-dimethyl-1H-pyrazol-4-yl)methylidene]hydrazinecarbothioamide
CID 6884492
1-[(E)-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-3-methylthiourea
CID 6901649
N-(3-chlorophenyl)-N'-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]urea
CID 831809
N-(4-chlorophenyl)-N'-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]urea
CID 842009
1-[(E)-[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylideneamino]-3-ethylthiourea
CID 6902783
N-(3-chloro-2-methylphenyl)-N'-[(1-ethyl-1H-pyrazol-4-yl)methyl]thiourea
CID 970584
N-(3-chlorophenyl)-N'-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]urea
CID 16194290
4-(4-chlorophenyl)-5-(1,3-dimethyl-1H-pyrazol-4-yl)-4H-1,2,4-triazole-3-thiol
CID 842639
Cyto1A2
CID 2795600
1-(3-Chloro-2-fluorophenyl)-3-(3-pyrazol-1-ylpropyl)urea
CID 45821293
1-(3,4-Dichlorophenyl)-3-[1-(1,5-dimethylpyrazol-4-yl)ethyl]urea
CID 45877582
N-(4-Chlorophenyl)-N'-[(1-ethyl-3-methyl-1H-pyrazol-4-YL)methyl]urea
CID 898365

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]thiourea?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]thiourea (CID 2954831) is 1-(3-chloro-4-fluorophenyl)-3-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]thiourea.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-3-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]thiourea?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-3-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]thiourea is CCn1cc(C(C)NC(=S)Nc2ccc(F)c(Cl)c2)c(C)n1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-3-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]thiourea?
The InChIKey is AGGGFGOPVUCWBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClFN4S/c1-4-21-8-12(10(3)20-21)9(2)18-15(22)19-11-5-6-14(17)13(16)7-11/h5-9H,4H2,1-3H3,(H2,18,19,22).
What are the key properties of 1-(3-chloro-4-fluorophenyl)-3-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]thiourea?
1-(3-chloro-4-fluorophenyl)-3-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]thiourea has a molecular weight of 340.86 g/mol, XLogP of 4.05, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-3-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]thiourea is sourced from PubChem (CID 2954831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).