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

C15H19FN4S — CID 19343281

IUPAC1-butan-2-yl-3-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]thiourea
SMILESCCC(C)NC(=S)Nc1cnn(Cc2ccccc2F)c1
InChIInChI=1S/C15H19FN4S/c1-3-11(2)18-15(21)19-13-8-17-20(10-13)9-12-6-4-5-7-14(12)16/h4-8,10-11H,3,9H2,1-2H3,(H2,18,19,21)
InChIKeyOMRDYKCXBGXPKZ-UHFFFAOYSA-N
MW306.41 g/mol
LogP3.16
Rot. Bonds5

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

1-butan-2-yl-3-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]thiourea (PubChem CID 19343281) has the molecular formula C15H19FN4S and a molecular weight of 306.41 g/mol. Its IUPAC name is 1-butan-2-yl-3-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]thiourea.

Molecular Properties

Compound Name1-butan-2-yl-3-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]thiourea
PubChem CID19343281
Molecular FormulaC15H19FN4S
Molecular Weight306.41 g/mol
Exact Mass306.13
IUPAC Name1-butan-2-yl-3-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]thiourea
SMILESCCC(C)NC(=S)Nc1cnn(Cc2ccccc2F)c1
InChIInChI=1S/C15H19FN4S/c1-3-11(2)18-15(21)19-13-8-17-20(10-13)9-12-6-4-5-7-14(12)16/h4-8,10-11H,3,9H2,1-2H3,(H2,18,19,21)
InChIKeyOMRDYKCXBGXPKZ-UHFFFAOYSA-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-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-3-propan-2-ylthiourea
CID 17378592
1-[(2S)-butan-2-yl]-3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]thiourea
CID 51391449
1-[(2-ethylpyrazol-3-yl)methyl]-3-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]thiourea
CID 4777293
N-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]butanamide
CID 19399998
1-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-3-(furan-2-ylmethyl)thiourea
CID 19343270
1-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-3-[1-(2-ethylpyrazol-3-yl)ethyl]thiourea
CID 19415186
1-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-3-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19344215
1-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-3-propan-2-ylthiourea
CID 19342544
1-butan-2-yl-3-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]thiourea
CID 19445498
1-[4-chloro-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19403440
1-[1-[(2,6-dichlorophenyl)methyl]pyrazol-4-yl]-3-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19343053
1-[2-[[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]amino]-2-oxoethyl]pyrazole-4-carboxylic acid
CID 19502809

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-3-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]thiourea?
The IUPAC name of 1-butan-2-yl-3-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]thiourea (CID 19343281) is 1-butan-2-yl-3-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]thiourea.
What is the SMILES notation for 1-butan-2-yl-3-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]thiourea?
The canonical SMILES for 1-butan-2-yl-3-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]thiourea is CCC(C)NC(=S)Nc1cnn(Cc2ccccc2F)c1.
What is the InChIKey of 1-butan-2-yl-3-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]thiourea?
The InChIKey is OMRDYKCXBGXPKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FN4S/c1-3-11(2)18-15(21)19-13-8-17-20(10-13)9-12-6-4-5-7-14(12)16/h4-8,10-11H,3,9H2,1-2H3,(H2,18,19,21).
What are the key properties of 1-butan-2-yl-3-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]thiourea?
1-butan-2-yl-3-[1-[(2-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-butan-2-yl-3-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]thiourea is sourced from PubChem (CID 19343281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).