1-(cyclohexylmethyl)-3-(3,5-difluoro-4-methylphenyl)thiourea

C15H20F2N2S — CID 88970034

IUPAC1-(cyclohexylmethyl)-3-(3,5-difluoro-4-methylphenyl)thiourea
SMILESCc1c(F)cc(NC(=S)NCC2CCCCC2)cc1F
InChIInChI=1S/C15H20F2N2S/c1-10-13(16)7-12(8-14(10)17)19-15(20)18-9-11-5-3-2-4-6-11/h7-8,11H,2-6,9H2,1H3,(H2,18,19,20)
InChIKeyQBTHPSCVDLGVSW-UHFFFAOYSA-N
MW298.40 g/mol
LogP4.14
Rot. Bonds3

About 1-(cyclohexylmethyl)-3-(3,5-difluoro-4-methylphenyl)thiourea

1-(cyclohexylmethyl)-3-(3,5-difluoro-4-methylphenyl)thiourea (PubChem CID 88970034) has the molecular formula C15H20F2N2S and a molecular weight of 298.40 g/mol. Its IUPAC name is 1-(cyclohexylmethyl)-3-(3,5-difluoro-4-methylphenyl)thiourea.

Molecular Properties

Compound Name1-(cyclohexylmethyl)-3-(3,5-difluoro-4-methylphenyl)thiourea
PubChem CID88970034
Molecular FormulaC15H20F2N2S
Molecular Weight298.40 g/mol
Exact Mass298.13
IUPAC Name1-(cyclohexylmethyl)-3-(3,5-difluoro-4-methylphenyl)thiourea
SMILESCc1c(F)cc(NC(=S)NCC2CCCCC2)cc1F
InChIInChI=1S/C15H20F2N2S/c1-10-13(16)7-12(8-14(10)17)19-15(20)18-9-11-5-3-2-4-6-11/h7-8,11H,2-6,9H2,1H3,(H2,18,19,20)
InChIKeyQBTHPSCVDLGVSW-UHFFFAOYSA-N
XLogP4.14
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.40
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(cyclohexylmethyl)-3-(3,5-difluoro-4-methylphenyl)thiourea?
The IUPAC name of 1-(cyclohexylmethyl)-3-(3,5-difluoro-4-methylphenyl)thiourea (CID 88970034) is 1-(cyclohexylmethyl)-3-(3,5-difluoro-4-methylphenyl)thiourea.
What is the SMILES notation for 1-(cyclohexylmethyl)-3-(3,5-difluoro-4-methylphenyl)thiourea?
The canonical SMILES for 1-(cyclohexylmethyl)-3-(3,5-difluoro-4-methylphenyl)thiourea is Cc1c(F)cc(NC(=S)NCC2CCCCC2)cc1F.
What is the InChIKey of 1-(cyclohexylmethyl)-3-(3,5-difluoro-4-methylphenyl)thiourea?
The InChIKey is QBTHPSCVDLGVSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F2N2S/c1-10-13(16)7-12(8-14(10)17)19-15(20)18-9-11-5-3-2-4-6-11/h7-8,11H,2-6,9H2,1H3,(H2,18,19,20).
What are the key properties of 1-(cyclohexylmethyl)-3-(3,5-difluoro-4-methylphenyl)thiourea?
1-(cyclohexylmethyl)-3-(3,5-difluoro-4-methylphenyl)thiourea has a molecular weight of 298.40 g/mol, XLogP of 4.14, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclohexylmethyl)-3-(3,5-difluoro-4-methylphenyl)thiourea is sourced from PubChem (CID 88970034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).