1-[4-chloro-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-[3-(diethylamino)propyl]thiourea

C18H25ClFN5S — CID 19403388

IUPAC1-[4-chloro-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-[3-(diethylamino)propyl]thiourea
SMILESCCN(CC)CCCNC(=S)Nc1nn(Cc2ccccc2F)cc1Cl
InChIInChI=1S/C18H25ClFN5S/c1-3-24(4-2)11-7-10-21-18(26)22-17-15(19)13-25(23-17)12-14-8-5-6-9-16(14)20/h5-6,8-9,13H,3-4,7,10-12H2,1-2H3,(H2,21,22,23,26)
InChIKeyGUHVBZUJUJXPJV-UHFFFAOYSA-N
MW397.95 g/mol
LogP3.74
Rot. Bonds9

About 1-[4-chloro-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-[3-(diethylamino)propyl]thiourea

1-[4-chloro-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-[3-(diethylamino)propyl]thiourea (PubChem CID 19403388) has the molecular formula C18H25ClFN5S and a molecular weight of 397.95 g/mol. Its IUPAC name is 1-[4-chloro-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-[3-(diethylamino)propyl]thiourea.

Molecular Properties

Compound Name1-[4-chloro-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-[3-(diethylamino)propyl]thiourea
PubChem CID19403388
Molecular FormulaC18H25ClFN5S
Molecular Weight397.95 g/mol
Exact Mass397.15
IUPAC Name1-[4-chloro-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-[3-(diethylamino)propyl]thiourea
SMILESCCN(CC)CCCNC(=S)Nc1nn(Cc2ccccc2F)cc1Cl
InChIInChI=1S/C18H25ClFN5S/c1-3-24(4-2)11-7-10-21-18(26)22-17-15(19)13-25(23-17)12-14-8-5-6-9-16(14)20/h5-6,8-9,13H,3-4,7,10-12H2,1-2H3,(H2,21,22,23,26)
InChIKeyGUHVBZUJUJXPJV-UHFFFAOYSA-N
XLogP3.74
TPSA45.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.95
LogP ≤ 53.74
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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Related Compounds

1-[4-chloro-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-(3-methoxypropyl)thiourea
CID 19397226
1-[4-chloro-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19403440
1-[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-ethylthiourea
CID 19580629
1-[4-chloro-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-methylthiourea
CID 19397242
1-[4-chloro-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-propylthiourea
CID 17266174
1-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-3-[3-(diethylamino)propyl]thiourea
CID 19343950
1-[3-(diethylamino)propyl]-3-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea
CID 19342891
1-[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-3-(2-methoxyethyl)thiourea
CID 17374630
1-[4-chloro-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-(2-chlorophenyl)urea
CID 39853155
1-[4-chloro-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-(2-phenylethyl)thiourea
CID 19401468
N-[3-(diethylamino)propyl]-N'-[(2-fluorophenyl)methyl]oxamide
CID 108524698
1-[3-(diethylamino)propyl]-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19342509

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-[3-(diethylamino)propyl]thiourea?
The IUPAC name of 1-[4-chloro-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-[3-(diethylamino)propyl]thiourea (CID 19403388) is 1-[4-chloro-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-[3-(diethylamino)propyl]thiourea.
What is the SMILES notation for 1-[4-chloro-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-[3-(diethylamino)propyl]thiourea?
The canonical SMILES for 1-[4-chloro-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-[3-(diethylamino)propyl]thiourea is CCN(CC)CCCNC(=S)Nc1nn(Cc2ccccc2F)cc1Cl.
What is the InChIKey of 1-[4-chloro-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-[3-(diethylamino)propyl]thiourea?
The InChIKey is GUHVBZUJUJXPJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClFN5S/c1-3-24(4-2)11-7-10-21-18(26)22-17-15(19)13-25(23-17)12-14-8-5-6-9-16(14)20/h5-6,8-9,13H,3-4,7,10-12H2,1-2H3,(H2,21,22,23,26).
What are the key properties of 1-[4-chloro-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-[3-(diethylamino)propyl]thiourea?
1-[4-chloro-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-[3-(diethylamino)propyl]thiourea has a molecular weight of 397.95 g/mol, XLogP of 3.74, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-[3-(diethylamino)propyl]thiourea is sourced from PubChem (CID 19403388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).