1-[(2S)-butan-2-yl]-3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]thiourea

C15H19FN4S — CID 51391449

IUPAC1-[(2S)-butan-2-yl]-3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]thiourea
SMILESCC[C@H](C)NC(=S)Nc1cnn(Cc2cccc(F)c2)c1
InChIInChI=1S/C15H19FN4S/c1-3-11(2)18-15(21)19-14-8-17-20(10-14)9-12-5-4-6-13(16)7-12/h4-8,10-11H,3,9H2,1-2H3,(H2,18,19,21)/t11-/m0/s1
InChIKeyOPJMASVLQWILRL-NSHDSACASA-N
MW306.41 g/mol
LogP3.16
Rot. Bonds5

About 1-[(2S)-butan-2-yl]-3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]thiourea

1-[(2S)-butan-2-yl]-3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]thiourea (PubChem CID 51391449) has the molecular formula C15H19FN4S and a molecular weight of 306.41 g/mol. Its IUPAC name is 1-[(2S)-butan-2-yl]-3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]thiourea.

Molecular Properties

Compound Name1-[(2S)-butan-2-yl]-3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]thiourea
PubChem CID51391449
Molecular FormulaC15H19FN4S
Molecular Weight306.41 g/mol
Exact Mass306.13
IUPAC Name1-[(2S)-butan-2-yl]-3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]thiourea
SMILESCC[C@H](C)NC(=S)Nc1cnn(Cc2cccc(F)c2)c1
InChIInChI=1S/C15H19FN4S/c1-3-11(2)18-15(21)19-14-8-17-20(10-14)9-12-5-4-6-13(16)7-12/h4-8,10-11H,3,9H2,1-2H3,(H2,18,19,21)/t11-/m0/s1
InChIKeyOPJMASVLQWILRL-NSHDSACASA-N
XLogP3.16
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-butan-2-yl-3-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19343281
1-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]-3-(3-methoxypropyl)thiourea
CID 19344076
1-(3-chloro-4-fluorophenyl)-3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19344082
1-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-3-propan-2-ylthiourea
CID 19342544
1-(1-benzylpyrazol-4-yl)-3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19343545
1-cyclohexyl-3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]thiourea
CID 3461195
1-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19344128
1-(3-fluorophenyl)-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19677176
1-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]thiourea
CID 19343539
1-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]-3-[1-[(3-fluorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19401581
4-[(3-fluorophenyl)methyl]-N-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]piperazine-1-carbothioamide
CID 19574387
1-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]-3-(2-methylpropyl)thiourea
CID 19344014

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-butan-2-yl]-3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]thiourea?
The IUPAC name of 1-[(2S)-butan-2-yl]-3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]thiourea (CID 51391449) is 1-[(2S)-butan-2-yl]-3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]thiourea.
What is the SMILES notation for 1-[(2S)-butan-2-yl]-3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]thiourea?
The canonical SMILES for 1-[(2S)-butan-2-yl]-3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]thiourea is CC[C@H](C)NC(=S)Nc1cnn(Cc2cccc(F)c2)c1.
What is the InChIKey of 1-[(2S)-butan-2-yl]-3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]thiourea?
The InChIKey is OPJMASVLQWILRL-NSHDSACASA-N. The full InChI is InChI=1S/C15H19FN4S/c1-3-11(2)18-15(21)19-14-8-17-20(10-14)9-12-5-4-6-13(16)7-12/h4-8,10-11H,3,9H2,1-2H3,(H2,18,19,21)/t11-/m0/s1.
What are the key properties of 1-[(2S)-butan-2-yl]-3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]thiourea?
1-[(2S)-butan-2-yl]-3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]thiourea has a molecular weight of 306.41 g/mol, XLogP of 3.16, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-butan-2-yl]-3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]thiourea is sourced from PubChem (CID 51391449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).