3-cyclohexyl-1-(2-methylpropyl)-1-propan-2-ylthiourea

C14H28N2S — CID 116507805

IUPAC3-cyclohexyl-1-(2-methylpropyl)-1-propan-2-ylthiourea
SMILESCC(C)CN(C(=S)NC1CCCCC1)C(C)C
InChIInChI=1S/C14H28N2S/c1-11(2)10-16(12(3)4)14(17)15-13-8-6-5-7-9-13/h11-13H,5-10H2,1-4H3,(H,15,17)
InChIKeyLGWSCQNZXUXXKT-UHFFFAOYSA-N
MW256.46 g/mol
LogP3.56
Rot. Bonds4

About 3-cyclohexyl-1-(2-methylpropyl)-1-propan-2-ylthiourea

3-cyclohexyl-1-(2-methylpropyl)-1-propan-2-ylthiourea (PubChem CID 116507805) has the molecular formula C14H28N2S and a molecular weight of 256.46 g/mol. Its IUPAC name is 3-cyclohexyl-1-(2-methylpropyl)-1-propan-2-ylthiourea.

Molecular Properties

Compound Name3-cyclohexyl-1-(2-methylpropyl)-1-propan-2-ylthiourea
PubChem CID116507805
Molecular FormulaC14H28N2S
Molecular Weight256.46 g/mol
Exact Mass256.20
IUPAC Name3-cyclohexyl-1-(2-methylpropyl)-1-propan-2-ylthiourea
SMILESCC(C)CN(C(=S)NC1CCCCC1)C(C)C
InChIInChI=1S/C14H28N2S/c1-11(2)10-16(12(3)4)14(17)15-13-8-6-5-7-9-13/h11-13H,5-10H2,1-4H3,(H,15,17)
InChIKeyLGWSCQNZXUXXKT-UHFFFAOYSA-N
XLogP3.56
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.46
LogP ≤ 53.56
H-Bond Donors ≤ 51
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 3-cyclohexyl-1-(2-methylpropyl)-1-propan-2-ylthiourea?
The IUPAC name of 3-cyclohexyl-1-(2-methylpropyl)-1-propan-2-ylthiourea (CID 116507805) is 3-cyclohexyl-1-(2-methylpropyl)-1-propan-2-ylthiourea.
What is the SMILES notation for 3-cyclohexyl-1-(2-methylpropyl)-1-propan-2-ylthiourea?
The canonical SMILES for 3-cyclohexyl-1-(2-methylpropyl)-1-propan-2-ylthiourea is CC(C)CN(C(=S)NC1CCCCC1)C(C)C.
What is the InChIKey of 3-cyclohexyl-1-(2-methylpropyl)-1-propan-2-ylthiourea?
The InChIKey is LGWSCQNZXUXXKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2S/c1-11(2)10-16(12(3)4)14(17)15-13-8-6-5-7-9-13/h11-13H,5-10H2,1-4H3,(H,15,17).
What are the key properties of 3-cyclohexyl-1-(2-methylpropyl)-1-propan-2-ylthiourea?
3-cyclohexyl-1-(2-methylpropyl)-1-propan-2-ylthiourea has a molecular weight of 256.46 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-1-(2-methylpropyl)-1-propan-2-ylthiourea is sourced from PubChem (CID 116507805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).