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

C18H26FN5S — CID 19342509

IUPAC1-[3-(diethylamino)propyl]-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]thiourea
SMILESCCN(CC)CCCNC(=S)Nc1cnn(Cc2ccc(F)cc2)c1
InChIInChI=1S/C18H26FN5S/c1-3-23(4-2)11-5-10-20-18(25)22-17-12-21-24(14-17)13-15-6-8-16(19)9-7-15/h6-9,12,14H,3-5,10-11,13H2,1-2H3,(H2,20,22,25)
InChIKeyJWYCOEGBVQNWAI-UHFFFAOYSA-N
MW363.51 g/mol
LogP3.09
Rot. Bonds9

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

1-[3-(diethylamino)propyl]-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]thiourea (PubChem CID 19342509) has the molecular formula C18H26FN5S and a molecular weight of 363.51 g/mol. Its IUPAC name is 1-[3-(diethylamino)propyl]-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]thiourea.

Molecular Properties

Compound Name1-[3-(diethylamino)propyl]-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]thiourea
PubChem CID19342509
Molecular FormulaC18H26FN5S
Molecular Weight363.51 g/mol
Exact Mass363.19
IUPAC Name1-[3-(diethylamino)propyl]-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]thiourea
SMILESCCN(CC)CCCNC(=S)Nc1cnn(Cc2ccc(F)cc2)c1
InChIInChI=1S/C18H26FN5S/c1-3-23(4-2)11-5-10-20-18(25)22-17-12-21-24(14-17)13-15-6-8-16(19)9-7-15/h6-9,12,14H,3-5,10-11,13H2,1-2H3,(H2,20,22,25)
InChIKeyJWYCOEGBVQNWAI-UHFFFAOYSA-N
XLogP3.09
TPSA45.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.51
LogP ≤ 53.09
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-[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-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-3-(3-pyrazol-1-ylpropyl)thiourea
CID 19574660
1-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-3-[1-(methoxymethyl)pyrazol-4-yl]thiourea
CID 19445671
1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19342399
1-(1-benzylpyrazol-4-yl)-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19342547
1-[3-(diethylamino)propyl]-3-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]thiourea
CID 19445881
1-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-3-propan-2-ylthiourea
CID 19342544
1-cyclopropyl-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19677201
1-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-[(4-fluorophenyl)methyl]thiourea
CID 19676762
1-(3-fluorophenyl)-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19677176
N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]propanamide
CID 19411730

Frequently Asked Questions

What is the IUPAC name of 1-[3-(diethylamino)propyl]-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]thiourea?
The IUPAC name of 1-[3-(diethylamino)propyl]-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]thiourea (CID 19342509) is 1-[3-(diethylamino)propyl]-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]thiourea.
What is the SMILES notation for 1-[3-(diethylamino)propyl]-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]thiourea?
The canonical SMILES for 1-[3-(diethylamino)propyl]-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]thiourea is CCN(CC)CCCNC(=S)Nc1cnn(Cc2ccc(F)cc2)c1.
What is the InChIKey of 1-[3-(diethylamino)propyl]-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]thiourea?
The InChIKey is JWYCOEGBVQNWAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26FN5S/c1-3-23(4-2)11-5-10-20-18(25)22-17-12-21-24(14-17)13-15-6-8-16(19)9-7-15/h6-9,12,14H,3-5,10-11,13H2,1-2H3,(H2,20,22,25).
What are the key properties of 1-[3-(diethylamino)propyl]-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]thiourea?
1-[3-(diethylamino)propyl]-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]thiourea has a molecular weight of 363.51 g/mol, XLogP of 3.09, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(diethylamino)propyl]-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]thiourea is sourced from PubChem (CID 19342509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).