1-(3-fluorophenyl)-3-(5-methyl-2-propan-2-ylcyclohexyl)thiourea

C17H25FN2S — CID 2804015

IUPAC1-(3-fluorophenyl)-3-(5-methyl-2-propan-2-ylcyclohexyl)thiourea
SMILESCC1CCC(C(C)C)C(NC(=S)Nc2cccc(F)c2)C1
InChIInChI=1S/C17H25FN2S/c1-11(2)15-8-7-12(3)9-16(15)20-17(21)19-14-6-4-5-13(18)10-14/h4-6,10-12,15-16H,7-9H2,1-3H3,(H2,19,20,21)
InChIKeyIETJHKSEQGKSOZ-UHFFFAOYSA-N
MW308.47 g/mol
LogP4.57
Rot. Bonds3

About 1-(3-fluorophenyl)-3-(5-methyl-2-propan-2-ylcyclohexyl)thiourea

1-(3-fluorophenyl)-3-(5-methyl-2-propan-2-ylcyclohexyl)thiourea (PubChem CID 2804015) has the molecular formula C17H25FN2S and a molecular weight of 308.47 g/mol. Its IUPAC name is 1-(3-fluorophenyl)-3-(5-methyl-2-propan-2-ylcyclohexyl)thiourea.

Molecular Properties

Compound Name1-(3-fluorophenyl)-3-(5-methyl-2-propan-2-ylcyclohexyl)thiourea
PubChem CID2804015
Molecular FormulaC17H25FN2S
Molecular Weight308.47 g/mol
Exact Mass308.17
IUPAC Name1-(3-fluorophenyl)-3-(5-methyl-2-propan-2-ylcyclohexyl)thiourea
SMILESCC1CCC(C(C)C)C(NC(=S)Nc2cccc(F)c2)C1
InChIInChI=1S/C17H25FN2S/c1-11(2)15-8-7-12(3)9-16(15)20-17(21)19-14-6-4-5-13(18)10-14/h4-6,10-12,15-16H,7-9H2,1-3H3,(H2,19,20,21)
InChIKeyIETJHKSEQGKSOZ-UHFFFAOYSA-N
XLogP4.57
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.47
LogP ≤ 54.57
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-(3-fluorophenyl)-3-(5-methyl-2-propan-2-ylcyclohexyl)thiourea?
The IUPAC name of 1-(3-fluorophenyl)-3-(5-methyl-2-propan-2-ylcyclohexyl)thiourea (CID 2804015) is 1-(3-fluorophenyl)-3-(5-methyl-2-propan-2-ylcyclohexyl)thiourea.
What is the SMILES notation for 1-(3-fluorophenyl)-3-(5-methyl-2-propan-2-ylcyclohexyl)thiourea?
The canonical SMILES for 1-(3-fluorophenyl)-3-(5-methyl-2-propan-2-ylcyclohexyl)thiourea is CC1CCC(C(C)C)C(NC(=S)Nc2cccc(F)c2)C1.
What is the InChIKey of 1-(3-fluorophenyl)-3-(5-methyl-2-propan-2-ylcyclohexyl)thiourea?
The InChIKey is IETJHKSEQGKSOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25FN2S/c1-11(2)15-8-7-12(3)9-16(15)20-17(21)19-14-6-4-5-13(18)10-14/h4-6,10-12,15-16H,7-9H2,1-3H3,(H2,19,20,21).
What are the key properties of 1-(3-fluorophenyl)-3-(5-methyl-2-propan-2-ylcyclohexyl)thiourea?
1-(3-fluorophenyl)-3-(5-methyl-2-propan-2-ylcyclohexyl)thiourea has a molecular weight of 308.47 g/mol, XLogP of 4.57, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorophenyl)-3-(5-methyl-2-propan-2-ylcyclohexyl)thiourea is sourced from PubChem (CID 2804015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).