1-(2,4-difluorophenyl)-3-(6-methylheptan-2-yl)thiourea

C15H22F2N2S — CID 19652394

IUPAC1-(2,4-difluorophenyl)-3-(6-methylheptan-2-yl)thiourea
SMILESCC(C)CCCC(C)NC(=S)Nc1ccc(F)cc1F
InChIInChI=1S/C15H22F2N2S/c1-10(2)5-4-6-11(3)18-15(20)19-14-8-7-12(16)9-13(14)17/h7-11H,4-6H2,1-3H3,(H2,18,19,20)
InChIKeyJGRJYAJEOUPSJW-UHFFFAOYSA-N
MW300.42 g/mol
LogP4.47
Rot. Bonds6

About 1-(2,4-difluorophenyl)-3-(6-methylheptan-2-yl)thiourea

1-(2,4-difluorophenyl)-3-(6-methylheptan-2-yl)thiourea (PubChem CID 19652394) has the molecular formula C15H22F2N2S and a molecular weight of 300.42 g/mol. Its IUPAC name is 1-(2,4-difluorophenyl)-3-(6-methylheptan-2-yl)thiourea.

Molecular Properties

Compound Name1-(2,4-difluorophenyl)-3-(6-methylheptan-2-yl)thiourea
PubChem CID19652394
Molecular FormulaC15H22F2N2S
Molecular Weight300.42 g/mol
Exact Mass300.15
IUPAC Name1-(2,4-difluorophenyl)-3-(6-methylheptan-2-yl)thiourea
SMILESCC(C)CCCC(C)NC(=S)Nc1ccc(F)cc1F
InChIInChI=1S/C15H22F2N2S/c1-10(2)5-4-6-11(3)18-15(20)19-14-8-7-12(16)9-13(14)17/h7-11H,4-6H2,1-3H3,(H2,18,19,20)
InChIKeyJGRJYAJEOUPSJW-UHFFFAOYSA-N
XLogP4.47
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.42
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(2,4-difluorophenyl)-3-heptan-2-ylthiourea
CID 19650931
1-(2,4-difluorophenyl)-3-[(1S)-1-(4-fluorophenyl)ethyl]thiourea
CID 92512962
1-(2,4-difluorophenyl)-3-methylthiourea
CID 2729992
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
1-(4-bromo-2-fluorophenyl)-3-butan-2-ylthiourea
CID 132783890
1-(2-fluorophenyl)-3-heptan-2-ylthiourea
CID 19650921
1-(2,4-difluorophenyl)-3-(4-hydroxybutan-2-yl)urea
CID 78998254
1-(2,4-difluorophenyl)-3-[(1S)-1-(2,4-dimethylphenyl)-2-methylpropyl]thiourea
CID 100746759
1-(3,5-dichlorophenyl)-3-(6-methylheptan-2-yl)thiourea
CID 19652400
1-(4-bromophenyl)-3-(6-methylheptan-2-yl)thiourea
CID 19652386
N-[1-(2,5-difluorophenyl)ethyl]-6-methylheptan-2-amine
CID 43108471

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-difluorophenyl)-3-(6-methylheptan-2-yl)thiourea?
The IUPAC name of 1-(2,4-difluorophenyl)-3-(6-methylheptan-2-yl)thiourea (CID 19652394) is 1-(2,4-difluorophenyl)-3-(6-methylheptan-2-yl)thiourea.
What is the SMILES notation for 1-(2,4-difluorophenyl)-3-(6-methylheptan-2-yl)thiourea?
The canonical SMILES for 1-(2,4-difluorophenyl)-3-(6-methylheptan-2-yl)thiourea is CC(C)CCCC(C)NC(=S)Nc1ccc(F)cc1F.
What is the InChIKey of 1-(2,4-difluorophenyl)-3-(6-methylheptan-2-yl)thiourea?
The InChIKey is JGRJYAJEOUPSJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F2N2S/c1-10(2)5-4-6-11(3)18-15(20)19-14-8-7-12(16)9-13(14)17/h7-11H,4-6H2,1-3H3,(H2,18,19,20).
What are the key properties of 1-(2,4-difluorophenyl)-3-(6-methylheptan-2-yl)thiourea?
1-(2,4-difluorophenyl)-3-(6-methylheptan-2-yl)thiourea has a molecular weight of 300.42 g/mol, XLogP of 4.47, 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-(6-methylheptan-2-yl)thiourea is sourced from PubChem (CID 19652394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).