1-(3-chloro-4-fluorophenyl)-3-[1-(1-ethyl-5-methylpyrazol-4-yl)ethyl]thiourea

C15H18ClFN4S — CID 19469299

IUPAC1-(3-chloro-4-fluorophenyl)-3-[1-(1-ethyl-5-methylpyrazol-4-yl)ethyl]thiourea
SMILESCCn1ncc(C(C)NC(=S)Nc2ccc(F)c(Cl)c2)c1C
InChIInChI=1S/C15H18ClFN4S/c1-4-21-10(3)12(8-18-21)9(2)19-15(22)20-11-5-6-14(17)13(16)7-11/h5-9H,4H2,1-3H3,(H2,19,20,22)
InChIKeyVBKBRMRWICXJCF-UHFFFAOYSA-N
MW340.86 g/mol
LogP4.05
Rot. Bonds4

About 1-(3-chloro-4-fluorophenyl)-3-[1-(1-ethyl-5-methylpyrazol-4-yl)ethyl]thiourea

1-(3-chloro-4-fluorophenyl)-3-[1-(1-ethyl-5-methylpyrazol-4-yl)ethyl]thiourea (PubChem CID 19469299) 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-5-methylpyrazol-4-yl)ethyl]thiourea.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-3-[1-(1-ethyl-5-methylpyrazol-4-yl)ethyl]thiourea
PubChem CID19469299
Molecular FormulaC15H18ClFN4S
Molecular Weight340.86 g/mol
Exact Mass340.09
IUPAC Name1-(3-chloro-4-fluorophenyl)-3-[1-(1-ethyl-5-methylpyrazol-4-yl)ethyl]thiourea
SMILESCCn1ncc(C(C)NC(=S)Nc2ccc(F)c(Cl)c2)c1C
InChIInChI=1S/C15H18ClFN4S/c1-4-21-10(3)12(8-18-21)9(2)19-15(22)20-11-5-6-14(17)13(16)7-11/h5-9H,4H2,1-3H3,(H2,19,20,22)
InChIKeyVBKBRMRWICXJCF-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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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-[1-(1-ethyl-5-methylpyrazol-4-yl)ethyl]thiourea?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-3-[1-(1-ethyl-5-methylpyrazol-4-yl)ethyl]thiourea (CID 19469299) is 1-(3-chloro-4-fluorophenyl)-3-[1-(1-ethyl-5-methylpyrazol-4-yl)ethyl]thiourea.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-3-[1-(1-ethyl-5-methylpyrazol-4-yl)ethyl]thiourea?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-3-[1-(1-ethyl-5-methylpyrazol-4-yl)ethyl]thiourea is CCn1ncc(C(C)NC(=S)Nc2ccc(F)c(Cl)c2)c1C.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-3-[1-(1-ethyl-5-methylpyrazol-4-yl)ethyl]thiourea?
The InChIKey is VBKBRMRWICXJCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClFN4S/c1-4-21-10(3)12(8-18-21)9(2)19-15(22)20-11-5-6-14(17)13(16)7-11/h5-9H,4H2,1-3H3,(H2,19,20,22).
What are the key properties of 1-(3-chloro-4-fluorophenyl)-3-[1-(1-ethyl-5-methylpyrazol-4-yl)ethyl]thiourea?
1-(3-chloro-4-fluorophenyl)-3-[1-(1-ethyl-5-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-5-methylpyrazol-4-yl)ethyl]thiourea is sourced from PubChem (CID 19469299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).