1-(3-cyclohexylsulfanylpropyl)-3-(2,4,6-trimethylphenyl)thiourea

C19H30N2S2 — CID 4522346

IUPAC1-(3-cyclohexylsulfanylpropyl)-3-(2,4,6-trimethylphenyl)thiourea
SMILESCc1cc(C)c(NC(=S)NCCCSC2CCCCC2)c(C)c1
InChIInChI=1S/C19H30N2S2/c1-14-12-15(2)18(16(3)13-14)21-19(22)20-10-7-11-23-17-8-5-4-6-9-17/h12-13,17H,4-11H2,1-3H3,(H2,20,21,22)
InChIKeyVMILMBVKUUHGQE-UHFFFAOYSA-N
MW350.60 g/mol
LogP5.35
Rot. Bonds6

About 1-(3-cyclohexylsulfanylpropyl)-3-(2,4,6-trimethylphenyl)thiourea

1-(3-cyclohexylsulfanylpropyl)-3-(2,4,6-trimethylphenyl)thiourea (PubChem CID 4522346) has the molecular formula C19H30N2S2 and a molecular weight of 350.60 g/mol. Its IUPAC name is 1-(3-cyclohexylsulfanylpropyl)-3-(2,4,6-trimethylphenyl)thiourea.

Molecular Properties

Compound Name1-(3-cyclohexylsulfanylpropyl)-3-(2,4,6-trimethylphenyl)thiourea
PubChem CID4522346
Molecular FormulaC19H30N2S2
Molecular Weight350.60 g/mol
Exact Mass350.19
IUPAC Name1-(3-cyclohexylsulfanylpropyl)-3-(2,4,6-trimethylphenyl)thiourea
SMILESCc1cc(C)c(NC(=S)NCCCSC2CCCCC2)c(C)c1
InChIInChI=1S/C19H30N2S2/c1-14-12-15(2)18(16(3)13-14)21-19(22)20-10-7-11-23-17-8-5-4-6-9-17/h12-13,17H,4-11H2,1-3H3,(H2,20,21,22)
InChIKeyVMILMBVKUUHGQE-UHFFFAOYSA-N
XLogP5.35
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.60
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-cyclohexylsulfanylpropyl)-3-(2,4,6-trimethylphenyl)thiourea?
The IUPAC name of 1-(3-cyclohexylsulfanylpropyl)-3-(2,4,6-trimethylphenyl)thiourea (CID 4522346) is 1-(3-cyclohexylsulfanylpropyl)-3-(2,4,6-trimethylphenyl)thiourea.
What is the SMILES notation for 1-(3-cyclohexylsulfanylpropyl)-3-(2,4,6-trimethylphenyl)thiourea?
The canonical SMILES for 1-(3-cyclohexylsulfanylpropyl)-3-(2,4,6-trimethylphenyl)thiourea is Cc1cc(C)c(NC(=S)NCCCSC2CCCCC2)c(C)c1.
What is the InChIKey of 1-(3-cyclohexylsulfanylpropyl)-3-(2,4,6-trimethylphenyl)thiourea?
The InChIKey is VMILMBVKUUHGQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2S2/c1-14-12-15(2)18(16(3)13-14)21-19(22)20-10-7-11-23-17-8-5-4-6-9-17/h12-13,17H,4-11H2,1-3H3,(H2,20,21,22).
What are the key properties of 1-(3-cyclohexylsulfanylpropyl)-3-(2,4,6-trimethylphenyl)thiourea?
1-(3-cyclohexylsulfanylpropyl)-3-(2,4,6-trimethylphenyl)thiourea has a molecular weight of 350.60 g/mol, XLogP of 5.35, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyclohexylsulfanylpropyl)-3-(2,4,6-trimethylphenyl)thiourea is sourced from PubChem (CID 4522346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).