1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(3-methoxypropyl)thiourea

C15H18ClFN4OS — CID 2171754

IUPAC1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(3-methoxypropyl)thiourea
SMILESCOCCCNC(=S)Nc1ccn(Cc2c(F)cccc2Cl)n1
InChIInChI=1S/C15H18ClFN4OS/c1-22-9-3-7-18-15(23)19-14-6-8-21(20-14)10-11-12(16)4-2-5-13(11)17/h2,4-6,8H,3,7,9-10H2,1H3,(H2,18,19,20,23)
InChIKeyYDGMVFNQIIPUEE-UHFFFAOYSA-N
MW356.85 g/mol
LogP3.05
Rot. Bonds7

About 1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(3-methoxypropyl)thiourea

1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(3-methoxypropyl)thiourea (PubChem CID 2171754) has the molecular formula C15H18ClFN4OS and a molecular weight of 356.85 g/mol. Its IUPAC name is 1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(3-methoxypropyl)thiourea.

Molecular Properties

Compound Name1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(3-methoxypropyl)thiourea
PubChem CID2171754
Molecular FormulaC15H18ClFN4OS
Molecular Weight356.85 g/mol
Exact Mass356.09
IUPAC Name1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(3-methoxypropyl)thiourea
SMILESCOCCCNC(=S)Nc1ccn(Cc2c(F)cccc2Cl)n1
InChIInChI=1S/C15H18ClFN4OS/c1-22-9-3-7-18-15(23)19-14-6-8-21(20-14)10-11-12(16)4-2-5-13(11)17/h2,4-6,8H,3,7,9-10H2,1H3,(H2,18,19,20,23)
InChIKeyYDGMVFNQIIPUEE-UHFFFAOYSA-N
XLogP3.05
TPSA51.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.85
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(3-methoxypropyl)thiourea?
The IUPAC name of 1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(3-methoxypropyl)thiourea (CID 2171754) is 1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(3-methoxypropyl)thiourea.
What is the SMILES notation for 1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(3-methoxypropyl)thiourea?
The canonical SMILES for 1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(3-methoxypropyl)thiourea is COCCCNC(=S)Nc1ccn(Cc2c(F)cccc2Cl)n1.
What is the InChIKey of 1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(3-methoxypropyl)thiourea?
The InChIKey is YDGMVFNQIIPUEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClFN4OS/c1-22-9-3-7-18-15(23)19-14-6-8-21(20-14)10-11-12(16)4-2-5-13(11)17/h2,4-6,8H,3,7,9-10H2,1H3,(H2,18,19,20,23).
What are the key properties of 1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(3-methoxypropyl)thiourea?
1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(3-methoxypropyl)thiourea has a molecular weight of 356.85 g/mol, XLogP of 3.05, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(3-methoxypropyl)thiourea is sourced from PubChem (CID 2171754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).