1-(2-fluorophenyl)-3-heptan-2-ylthiourea

C14H21FN2S — CID 19650921

IUPAC1-(2-fluorophenyl)-3-heptan-2-ylthiourea
SMILESCCCCCC(C)NC(=S)Nc1ccccc1F
InChIInChI=1S/C14H21FN2S/c1-3-4-5-8-11(2)16-14(18)17-13-10-7-6-9-12(13)15/h6-7,9-11H,3-5,8H2,1-2H3,(H2,16,17,18)
InChIKeyUZQXOVAJTITJQJ-UHFFFAOYSA-N
MW268.40 g/mol
LogP4.08
Rot. Bonds6

About 1-(2-fluorophenyl)-3-heptan-2-ylthiourea

1-(2-fluorophenyl)-3-heptan-2-ylthiourea (PubChem CID 19650921) has the molecular formula C14H21FN2S and a molecular weight of 268.40 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-3-heptan-2-ylthiourea.

Molecular Properties

Compound Name1-(2-fluorophenyl)-3-heptan-2-ylthiourea
PubChem CID19650921
Molecular FormulaC14H21FN2S
Molecular Weight268.40 g/mol
Exact Mass268.14
IUPAC Name1-(2-fluorophenyl)-3-heptan-2-ylthiourea
SMILESCCCCCC(C)NC(=S)Nc1ccccc1F
InChIInChI=1S/C14H21FN2S/c1-3-4-5-8-11(2)16-14(18)17-13-10-7-6-9-12(13)15/h6-7,9-11H,3-5,8H2,1-2H3,(H2,16,17,18)
InChIKeyUZQXOVAJTITJQJ-UHFFFAOYSA-N
XLogP4.08
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(2,4-difluorophenyl)-3-heptan-2-ylthiourea
CID 19650931
1-heptan-2-yl-3-[2-(trifluoromethyl)phenyl]thiourea
CID 19650949
1-(2-fluorophenyl)-3-[(2S)-4-phenylbutan-2-yl]thiourea
CID 8668898
1-(3-chloro-2-methylphenyl)-3-[(2R)-heptan-2-yl]thiourea
CID 8007946
1-(2,5-dichlorophenyl)-3-heptan-2-ylthiourea
CID 17283534
1-(2,6-difluorophenyl)-3-[(2S)-pentan-2-yl]thiourea
CID 100609838
1-[1-(4-ethylphenyl)ethyl]-3-(2-fluorophenyl)thiourea
CID 19675054
1-pentan-2-yl-3-[2-(trifluoromethyl)phenyl]thiourea
CID 19652324
1-(2-fluorophenyl)-3-[(1S)-3-methyl-1-phenylbutyl]thiourea
CID 92693799
1-(2,4-difluorophenyl)-3-(6-methylheptan-2-yl)thiourea
CID 19652394
1-[(1S)-1-(4-chlorophenyl)ethyl]-3-(2-fluorophenyl)thiourea
CID 8676542
ethyl 2-(2-fluoroanilino)heptanoate
CID 54890514

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)-3-heptan-2-ylthiourea?
The IUPAC name of 1-(2-fluorophenyl)-3-heptan-2-ylthiourea (CID 19650921) is 1-(2-fluorophenyl)-3-heptan-2-ylthiourea.
What is the SMILES notation for 1-(2-fluorophenyl)-3-heptan-2-ylthiourea?
The canonical SMILES for 1-(2-fluorophenyl)-3-heptan-2-ylthiourea is CCCCCC(C)NC(=S)Nc1ccccc1F.
What is the InChIKey of 1-(2-fluorophenyl)-3-heptan-2-ylthiourea?
The InChIKey is UZQXOVAJTITJQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21FN2S/c1-3-4-5-8-11(2)16-14(18)17-13-10-7-6-9-12(13)15/h6-7,9-11H,3-5,8H2,1-2H3,(H2,16,17,18).
What are the key properties of 1-(2-fluorophenyl)-3-heptan-2-ylthiourea?
1-(2-fluorophenyl)-3-heptan-2-ylthiourea has a molecular weight of 268.40 g/mol, XLogP of 4.08, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorophenyl)-3-heptan-2-ylthiourea is sourced from PubChem (CID 19650921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).