1-(2-cyano-3-fluoro-N-methylanilino)-1-methylthiourea

C10H11FN4S — CID 20849486

IUPAC1-(2-cyano-3-fluoro-N-methylanilino)-1-methylthiourea
SMILESCN(C(N)=S)N(C)c1cccc(F)c1C#N
InChIInChI=1S/C10H11FN4S/c1-14(15(2)10(13)16)9-5-3-4-8(11)7(9)6-12/h3-5H,1-2H3,(H2,13,16)
InChIKeyPAFSFPPMTYBPTG-UHFFFAOYSA-N
MW238.29 g/mol
LogP1.22
Rot. Bonds2

About 1-(2-cyano-3-fluoro-N-methylanilino)-1-methylthiourea

1-(2-cyano-3-fluoro-N-methylanilino)-1-methylthiourea (PubChem CID 20849486) has the molecular formula C10H11FN4S and a molecular weight of 238.29 g/mol. Its IUPAC name is 1-(2-cyano-3-fluoro-N-methylanilino)-1-methylthiourea.

Molecular Properties

Compound Name1-(2-cyano-3-fluoro-N-methylanilino)-1-methylthiourea
PubChem CID20849486
Molecular FormulaC10H11FN4S
Molecular Weight238.29 g/mol
Exact Mass238.07
IUPAC Name1-(2-cyano-3-fluoro-N-methylanilino)-1-methylthiourea
SMILESCN(C(N)=S)N(C)c1cccc(F)c1C#N
InChIInChI=1S/C10H11FN4S/c1-14(15(2)10(13)16)9-5-3-4-8(11)7(9)6-12/h3-5H,1-2H3,(H2,13,16)
InChIKeyPAFSFPPMTYBPTG-UHFFFAOYSA-N
XLogP1.22
TPSA56.29 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-cyano-3-fluoro-N-methylanilino)-1-methylthiourea?
The IUPAC name of 1-(2-cyano-3-fluoro-N-methylanilino)-1-methylthiourea (CID 20849486) is 1-(2-cyano-3-fluoro-N-methylanilino)-1-methylthiourea.
What is the SMILES notation for 1-(2-cyano-3-fluoro-N-methylanilino)-1-methylthiourea?
The canonical SMILES for 1-(2-cyano-3-fluoro-N-methylanilino)-1-methylthiourea is CN(C(N)=S)N(C)c1cccc(F)c1C#N.
What is the InChIKey of 1-(2-cyano-3-fluoro-N-methylanilino)-1-methylthiourea?
The InChIKey is PAFSFPPMTYBPTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11FN4S/c1-14(15(2)10(13)16)9-5-3-4-8(11)7(9)6-12/h3-5H,1-2H3,(H2,13,16).
What are the key properties of 1-(2-cyano-3-fluoro-N-methylanilino)-1-methylthiourea?
1-(2-cyano-3-fluoro-N-methylanilino)-1-methylthiourea has a molecular weight of 238.29 g/mol, XLogP of 1.22, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyano-3-fluoro-N-methylanilino)-1-methylthiourea is sourced from PubChem (CID 20849486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).