1-(2,4-difluorophenyl)-3-heptan-2-ylthiourea

C14H20F2N2S — CID 19650931

IUPAC1-(2,4-difluorophenyl)-3-heptan-2-ylthiourea
SMILESCCCCCC(C)NC(=S)Nc1ccc(F)cc1F
InChIInChI=1S/C14H20F2N2S/c1-3-4-5-6-10(2)17-14(19)18-13-8-7-11(15)9-12(13)16/h7-10H,3-6H2,1-2H3,(H2,17,18,19)
InChIKeyOCRIHDPWUMTDLD-UHFFFAOYSA-N
MW286.39 g/mol
LogP4.22
Rot. Bonds6

About 1-(2,4-difluorophenyl)-3-heptan-2-ylthiourea

1-(2,4-difluorophenyl)-3-heptan-2-ylthiourea (PubChem CID 19650931) has the molecular formula C14H20F2N2S and a molecular weight of 286.39 g/mol. Its IUPAC name is 1-(2,4-difluorophenyl)-3-heptan-2-ylthiourea.

Molecular Properties

Compound Name1-(2,4-difluorophenyl)-3-heptan-2-ylthiourea
PubChem CID19650931
Molecular FormulaC14H20F2N2S
Molecular Weight286.39 g/mol
Exact Mass286.13
IUPAC Name1-(2,4-difluorophenyl)-3-heptan-2-ylthiourea
SMILESCCCCCC(C)NC(=S)Nc1ccc(F)cc1F
InChIInChI=1S/C14H20F2N2S/c1-3-4-5-6-10(2)17-14(19)18-13-8-7-11(15)9-12(13)16/h7-10H,3-6H2,1-2H3,(H2,17,18,19)
InChIKeyOCRIHDPWUMTDLD-UHFFFAOYSA-N
XLogP4.22
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.39
LogP ≤ 54.22
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-(6-methylheptan-2-yl)thiourea
CID 19652394
1-(2-fluorophenyl)-3-heptan-2-ylthiourea
CID 19650921
2,4-difluoro-N-heptan-2-ylaniline
CID 43095629
1-(2,4-difluorophenyl)-3-hexylthiourea
CID 19650768
1-(2,4-difluorophenyl)-3-octylthiourea
CID 19651018
1-(2,5-dichlorophenyl)-3-heptan-2-ylthiourea
CID 17283534
1-(2,4-difluorophenyl)-3-[(1S)-1-(4-fluorophenyl)ethyl]thiourea
CID 92512962
1-(4-bromo-2-fluorophenyl)-3-butan-2-ylthiourea
CID 132783890
1-heptan-2-yl-3-[2-(trifluoromethyl)phenyl]thiourea
CID 19650949
1-(2,4-difluorophenyl)-3-[(2S)-1-(3,4-dimethylphenoxy)propan-2-yl]thiourea
CID 100752508
N-[(2,4-difluorophenyl)carbamothioyl]-2-methylpropanamide
CID 17099714
N-(2,4-difluorophenyl)-2-methylpentanamide
CID 2904798

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-difluorophenyl)-3-heptan-2-ylthiourea?
The IUPAC name of 1-(2,4-difluorophenyl)-3-heptan-2-ylthiourea (CID 19650931) is 1-(2,4-difluorophenyl)-3-heptan-2-ylthiourea.
What is the SMILES notation for 1-(2,4-difluorophenyl)-3-heptan-2-ylthiourea?
The canonical SMILES for 1-(2,4-difluorophenyl)-3-heptan-2-ylthiourea is CCCCCC(C)NC(=S)Nc1ccc(F)cc1F.
What is the InChIKey of 1-(2,4-difluorophenyl)-3-heptan-2-ylthiourea?
The InChIKey is OCRIHDPWUMTDLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F2N2S/c1-3-4-5-6-10(2)17-14(19)18-13-8-7-11(15)9-12(13)16/h7-10H,3-6H2,1-2H3,(H2,17,18,19).
What are the key properties of 1-(2,4-difluorophenyl)-3-heptan-2-ylthiourea?
1-(2,4-difluorophenyl)-3-heptan-2-ylthiourea has a molecular weight of 286.39 g/mol, XLogP of 4.22, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-difluorophenyl)-3-heptan-2-ylthiourea is sourced from PubChem (CID 19650931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).