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

C14H16ClFN4S — CID 17266760

IUPAC1-[3-(4-chloro-5-methylpyrazol-1-yl)propyl]-3-(3-fluorophenyl)thiourea
SMILESCc1c(Cl)cnn1CCCNC(=S)Nc1cccc(F)c1
InChIInChI=1S/C14H16ClFN4S/c1-10-13(15)9-18-20(10)7-3-6-17-14(21)19-12-5-2-4-11(16)8-12/h2,4-5,8-9H,3,6-7H2,1H3,(H2,17,19,21)
InChIKeyTYMSBSCHDZCFEI-UHFFFAOYSA-N
MW326.83 g/mol
LogP3.36
Rot. Bonds5

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

1-[3-(4-chloro-5-methylpyrazol-1-yl)propyl]-3-(3-fluorophenyl)thiourea (PubChem CID 17266760) has the molecular formula C14H16ClFN4S and a molecular weight of 326.83 g/mol. Its IUPAC name is 1-[3-(4-chloro-5-methylpyrazol-1-yl)propyl]-3-(3-fluorophenyl)thiourea.

Molecular Properties

Compound Name1-[3-(4-chloro-5-methylpyrazol-1-yl)propyl]-3-(3-fluorophenyl)thiourea
PubChem CID17266760
Molecular FormulaC14H16ClFN4S
Molecular Weight326.83 g/mol
Exact Mass326.08
IUPAC Name1-[3-(4-chloro-5-methylpyrazol-1-yl)propyl]-3-(3-fluorophenyl)thiourea
SMILESCc1c(Cl)cnn1CCCNC(=S)Nc1cccc(F)c1
InChIInChI=1S/C14H16ClFN4S/c1-10-13(15)9-18-20(10)7-3-6-17-14(21)19-12-5-2-4-11(16)8-12/h2,4-5,8-9H,3,6-7H2,1H3,(H2,17,19,21)
InChIKeyTYMSBSCHDZCFEI-UHFFFAOYSA-N
XLogP3.36
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.83
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[3-(4-chloro-5-methylpyrazol-1-yl)propyl]-3-(3,4-dimethylphenyl)thiourea
CID 17255319
1-[3-(4-chloro-5-methylpyrazol-1-yl)propyl]-3-(3,5-dichlorophenyl)thiourea
CID 17265329
1-(3-chlorophenyl)-3-[3-(4-methylpyrazol-1-yl)propyl]thiourea
CID 19572965
1-(3-fluorophenyl)-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19677176
1-(3,4-dichlorophenyl)-3-[3-(4-methylpyrazol-1-yl)propyl]thiourea
CID 19572992
1-[2-(4-chlorophenyl)sulfanylethyl]-3-(3-fluorophenyl)thiourea
CID 92541324
1-[3-(4-bromopyrazol-1-yl)propyl]-3-(3-methylphenyl)thiourea
CID 17269871
1-(3-fluorophenyl)-3-[3-(N-methylanilino)propyl]thiourea
CID 100742521
1-(3-fluorophenyl)-3-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19677119
1-(3-chlorophenyl)-3-[3-(3-methylpyrazol-1-yl)propyl]thiourea
CID 19334374
1-(3-chloro-4-fluorophenyl)-3-(3-pyrazol-1-ylpropyl)thiourea
CID 19573275
1-[3-(4-chloropyrazol-1-yl)propyl]-3-(3-methoxyphenyl)thiourea
CID 17284015

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-chloro-5-methylpyrazol-1-yl)propyl]-3-(3-fluorophenyl)thiourea?
The IUPAC name of 1-[3-(4-chloro-5-methylpyrazol-1-yl)propyl]-3-(3-fluorophenyl)thiourea (CID 17266760) is 1-[3-(4-chloro-5-methylpyrazol-1-yl)propyl]-3-(3-fluorophenyl)thiourea.
What is the SMILES notation for 1-[3-(4-chloro-5-methylpyrazol-1-yl)propyl]-3-(3-fluorophenyl)thiourea?
The canonical SMILES for 1-[3-(4-chloro-5-methylpyrazol-1-yl)propyl]-3-(3-fluorophenyl)thiourea is Cc1c(Cl)cnn1CCCNC(=S)Nc1cccc(F)c1.
What is the InChIKey of 1-[3-(4-chloro-5-methylpyrazol-1-yl)propyl]-3-(3-fluorophenyl)thiourea?
The InChIKey is TYMSBSCHDZCFEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClFN4S/c1-10-13(15)9-18-20(10)7-3-6-17-14(21)19-12-5-2-4-11(16)8-12/h2,4-5,8-9H,3,6-7H2,1H3,(H2,17,19,21).
What are the key properties of 1-[3-(4-chloro-5-methylpyrazol-1-yl)propyl]-3-(3-fluorophenyl)thiourea?
1-[3-(4-chloro-5-methylpyrazol-1-yl)propyl]-3-(3-fluorophenyl)thiourea has a molecular weight of 326.83 g/mol, XLogP of 3.36, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-chloro-5-methylpyrazol-1-yl)propyl]-3-(3-fluorophenyl)thiourea is sourced from PubChem (CID 17266760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).