1-[(1,5-dimethylpyrrol-2-yl)methyl]-3-(2-fluorophenyl)thiourea

C14H16FN3S — CID 8769095

IUPAC1-[(1,5-dimethylpyrrol-2-yl)methyl]-3-(2-fluorophenyl)thiourea
SMILESCc1ccc(CNC(=S)Nc2ccccc2F)n1C
InChIInChI=1S/C14H16FN3S/c1-10-7-8-11(18(10)2)9-16-14(19)17-13-6-4-3-5-12(13)15/h3-8H,9H2,1-2H3,(H2,16,17,19)
InChIKeyJBUDVXTZLZNBLS-UHFFFAOYSA-N
MW277.37 g/mol
LogP2.96
Rot. Bonds3

About 1-[(1,5-dimethylpyrrol-2-yl)methyl]-3-(2-fluorophenyl)thiourea

1-[(1,5-dimethylpyrrol-2-yl)methyl]-3-(2-fluorophenyl)thiourea (PubChem CID 8769095) has the molecular formula C14H16FN3S and a molecular weight of 277.37 g/mol. Its IUPAC name is 1-[(1,5-dimethylpyrrol-2-yl)methyl]-3-(2-fluorophenyl)thiourea.

Molecular Properties

Compound Name1-[(1,5-dimethylpyrrol-2-yl)methyl]-3-(2-fluorophenyl)thiourea
PubChem CID8769095
Molecular FormulaC14H16FN3S
Molecular Weight277.37 g/mol
Exact Mass277.10
IUPAC Name1-[(1,5-dimethylpyrrol-2-yl)methyl]-3-(2-fluorophenyl)thiourea
SMILESCc1ccc(CNC(=S)Nc2ccccc2F)n1C
InChIInChI=1S/C14H16FN3S/c1-10-7-8-11(18(10)2)9-16-14(19)17-13-6-4-3-5-12(13)15/h3-8H,9H2,1-2H3,(H2,16,17,19)
InChIKeyJBUDVXTZLZNBLS-UHFFFAOYSA-N
XLogP2.96
TPSA28.99 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 19649540
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1-(2-tert-butylphenyl)-3-(2-fluorophenyl)thiourea
CID 4662222
N-(2-fluorophenyl)-4-methylbenzenecarbothioamide
CID 10399619
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CID 19687280
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CID 7303712

Frequently Asked Questions

What is the IUPAC name of 1-[(1,5-dimethylpyrrol-2-yl)methyl]-3-(2-fluorophenyl)thiourea?
The IUPAC name of 1-[(1,5-dimethylpyrrol-2-yl)methyl]-3-(2-fluorophenyl)thiourea (CID 8769095) is 1-[(1,5-dimethylpyrrol-2-yl)methyl]-3-(2-fluorophenyl)thiourea.
What is the SMILES notation for 1-[(1,5-dimethylpyrrol-2-yl)methyl]-3-(2-fluorophenyl)thiourea?
The canonical SMILES for 1-[(1,5-dimethylpyrrol-2-yl)methyl]-3-(2-fluorophenyl)thiourea is Cc1ccc(CNC(=S)Nc2ccccc2F)n1C.
What is the InChIKey of 1-[(1,5-dimethylpyrrol-2-yl)methyl]-3-(2-fluorophenyl)thiourea?
The InChIKey is JBUDVXTZLZNBLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN3S/c1-10-7-8-11(18(10)2)9-16-14(19)17-13-6-4-3-5-12(13)15/h3-8H,9H2,1-2H3,(H2,16,17,19).
What are the key properties of 1-[(1,5-dimethylpyrrol-2-yl)methyl]-3-(2-fluorophenyl)thiourea?
1-[(1,5-dimethylpyrrol-2-yl)methyl]-3-(2-fluorophenyl)thiourea has a molecular weight of 277.37 g/mol, XLogP of 2.96, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1,5-dimethylpyrrol-2-yl)methyl]-3-(2-fluorophenyl)thiourea is sourced from PubChem (CID 8769095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).