1-(3-cyano-4-fluorophenyl)-3-propan-2-ylthiourea

C11H12FN3S — CID 115609909

IUPAC1-(3-cyano-4-fluorophenyl)-3-propan-2-ylthiourea
SMILESCC(C)NC(=S)Nc1ccc(F)c(C#N)c1
InChIInChI=1S/C11H12FN3S/c1-7(2)14-11(16)15-9-3-4-10(12)8(5-9)6-13/h3-5,7H,1-2H3,(H2,14,15,16)
InChIKeyHTEYVLGGMATKKI-UHFFFAOYSA-N
MW237.30 g/mol
LogP2.39
Rot. Bonds2

About 1-(3-cyano-4-fluorophenyl)-3-propan-2-ylthiourea

1-(3-cyano-4-fluorophenyl)-3-propan-2-ylthiourea (PubChem CID 115609909) has the molecular formula C11H12FN3S and a molecular weight of 237.30 g/mol. Its IUPAC name is 1-(3-cyano-4-fluorophenyl)-3-propan-2-ylthiourea.

Molecular Properties

Compound Name1-(3-cyano-4-fluorophenyl)-3-propan-2-ylthiourea
PubChem CID115609909
Molecular FormulaC11H12FN3S
Molecular Weight237.30 g/mol
Exact Mass237.07
IUPAC Name1-(3-cyano-4-fluorophenyl)-3-propan-2-ylthiourea
SMILESCC(C)NC(=S)Nc1ccc(F)c(C#N)c1
InChIInChI=1S/C11H12FN3S/c1-7(2)14-11(16)15-9-3-4-10(12)8(5-9)6-13/h3-5,7H,1-2H3,(H2,14,15,16)
InChIKeyHTEYVLGGMATKKI-UHFFFAOYSA-N
XLogP2.39
TPSA47.85 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 52.39
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

1-(3-cyano-4-fluorophenyl)-3-(1-methoxypropan-2-yl)thiourea
CID 115609918
1-propan-2-yl-3-[4-(propan-2-ylcarbamothioylamino)phenyl]thiourea
CID 163289921
propan-2-yl N-(3-cyano-4-fluorophenyl)carbamate
CID 62316495
1-(3-cyano-4-fluorophenyl)-3-(1-hydroxypropan-2-yl)urea
CID 110932007
2-(3-cyano-4-fluoroanilino)ethene-1,1,2-tricarbonitrile
CID 168610628
N-(3-cyano-4-fluorophenyl)-3-(propan-2-ylamino)propanamide
CID 55057780
N-(3-cyano-4-fluorophenyl)-1-methyl-5-[2-oxo-2-(propan-2-ylamino)acetyl]pyrrole-3-carboxamide
CID 158387175
2-fluoro-5-(2-methylpropylamino)benzonitrile
CID 62316780
N-butan-2-yl-2-(3-cyano-4-fluoroanilino)acetamide
CID 62317351
3-(3-cyano-4-fluorophenyl)-1-ethyl-1-methylurea
CID 78925778
5-amino-N-(3-cyano-4-fluorophenyl)-2-methylpentanamide
CID 113440983
N-(3-cyano-4-fluorophenyl)but-2-enamide
CID 78925603

Frequently Asked Questions

What is the IUPAC name of 1-(3-cyano-4-fluorophenyl)-3-propan-2-ylthiourea?
The IUPAC name of 1-(3-cyano-4-fluorophenyl)-3-propan-2-ylthiourea (CID 115609909) is 1-(3-cyano-4-fluorophenyl)-3-propan-2-ylthiourea.
What is the SMILES notation for 1-(3-cyano-4-fluorophenyl)-3-propan-2-ylthiourea?
The canonical SMILES for 1-(3-cyano-4-fluorophenyl)-3-propan-2-ylthiourea is CC(C)NC(=S)Nc1ccc(F)c(C#N)c1.
What is the InChIKey of 1-(3-cyano-4-fluorophenyl)-3-propan-2-ylthiourea?
The InChIKey is HTEYVLGGMATKKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FN3S/c1-7(2)14-11(16)15-9-3-4-10(12)8(5-9)6-13/h3-5,7H,1-2H3,(H2,14,15,16).
What are the key properties of 1-(3-cyano-4-fluorophenyl)-3-propan-2-ylthiourea?
1-(3-cyano-4-fluorophenyl)-3-propan-2-ylthiourea has a molecular weight of 237.30 g/mol, XLogP of 2.39, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyano-4-fluorophenyl)-3-propan-2-ylthiourea is sourced from PubChem (CID 115609909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).