1-(3-cyano-4-fluorophenyl)-3-(1-methoxypropan-2-yl)thiourea

C12H14FN3OS — CID 115609918

IUPAC1-(3-cyano-4-fluorophenyl)-3-(1-methoxypropan-2-yl)thiourea
SMILESCOCC(C)NC(=S)Nc1ccc(F)c(C#N)c1
InChIInChI=1S/C12H14FN3OS/c1-8(7-17-2)15-12(18)16-10-3-4-11(13)9(5-10)6-14/h3-5,8H,7H2,1-2H3,(H2,15,16,18)
InChIKeyFHGYAWGIFFBNMJ-UHFFFAOYSA-N
MW267.33 g/mol
LogP2.02
Rot. Bonds4

About 1-(3-cyano-4-fluorophenyl)-3-(1-methoxypropan-2-yl)thiourea

1-(3-cyano-4-fluorophenyl)-3-(1-methoxypropan-2-yl)thiourea (PubChem CID 115609918) has the molecular formula C12H14FN3OS and a molecular weight of 267.33 g/mol. Its IUPAC name is 1-(3-cyano-4-fluorophenyl)-3-(1-methoxypropan-2-yl)thiourea.

Molecular Properties

Compound Name1-(3-cyano-4-fluorophenyl)-3-(1-methoxypropan-2-yl)thiourea
PubChem CID115609918
Molecular FormulaC12H14FN3OS
Molecular Weight267.33 g/mol
Exact Mass267.08
IUPAC Name1-(3-cyano-4-fluorophenyl)-3-(1-methoxypropan-2-yl)thiourea
SMILESCOCC(C)NC(=S)Nc1ccc(F)c(C#N)c1
InChIInChI=1S/C12H14FN3OS/c1-8(7-17-2)15-12(18)16-10-3-4-11(13)9(5-10)6-14/h3-5,8H,7H2,1-2H3,(H2,15,16,18)
InChIKeyFHGYAWGIFFBNMJ-UHFFFAOYSA-N
XLogP2.02
TPSA57.08 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 52.02
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-(3-cyano-4-fluorophenyl)-3-propan-2-ylthiourea
CID 115609909
1-(4-cyano-2-fluorophenyl)-3-(1-methoxypropan-2-yl)thiourea
CID 116509619
2-amino-N-(3-cyano-4-fluorophenyl)-3-methoxypropanamide
CID 81088111
1-(1-methoxypropan-2-yl)-3-[4-methyl-3-(trifluoromethyl)phenyl]thiourea
CID 115576135
1-(2-fluoro-5-methylphenyl)-3-(1-methoxypropan-2-yl)thiourea
CID 113218323
1-(4-bromo-3-methylphenyl)-3-[(2S)-1-methoxypropan-2-yl]thiourea
CID 8900458
1-(1-methoxypropan-2-yl)-3-[4-(trifluoromethyl)phenyl]thiourea
CID 115570489
1-(3-cyano-4-fluorophenyl)-3-(1-hydroxypropan-2-yl)urea
CID 110932007
2-(3,4-dicyanoanilino)-N-(1-methoxypropan-2-yl)acetamide
CID 107789246
1-(3,5-dimethoxyphenyl)-3-(1-methoxypropan-2-yl)thiourea
CID 115570487
propan-2-yl N-(3-cyano-4-fluorophenyl)carbamate
CID 62316495
1-[4-cyano-3-(trifluoromethyl)phenyl]-3-[(2R)-1-methoxypropan-2-yl]urea
CID 96518172

Frequently Asked Questions

What is the IUPAC name of 1-(3-cyano-4-fluorophenyl)-3-(1-methoxypropan-2-yl)thiourea?
The IUPAC name of 1-(3-cyano-4-fluorophenyl)-3-(1-methoxypropan-2-yl)thiourea (CID 115609918) is 1-(3-cyano-4-fluorophenyl)-3-(1-methoxypropan-2-yl)thiourea.
What is the SMILES notation for 1-(3-cyano-4-fluorophenyl)-3-(1-methoxypropan-2-yl)thiourea?
The canonical SMILES for 1-(3-cyano-4-fluorophenyl)-3-(1-methoxypropan-2-yl)thiourea is COCC(C)NC(=S)Nc1ccc(F)c(C#N)c1.
What is the InChIKey of 1-(3-cyano-4-fluorophenyl)-3-(1-methoxypropan-2-yl)thiourea?
The InChIKey is FHGYAWGIFFBNMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN3OS/c1-8(7-17-2)15-12(18)16-10-3-4-11(13)9(5-10)6-14/h3-5,8H,7H2,1-2H3,(H2,15,16,18).
What are the key properties of 1-(3-cyano-4-fluorophenyl)-3-(1-methoxypropan-2-yl)thiourea?
1-(3-cyano-4-fluorophenyl)-3-(1-methoxypropan-2-yl)thiourea has a molecular weight of 267.33 g/mol, XLogP of 2.02, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyano-4-fluorophenyl)-3-(1-methoxypropan-2-yl)thiourea is sourced from PubChem (CID 115609918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).