1-benzyl-3-cyclohexyl-1-propan-2-ylthiourea

C17H26N2S — CID 714760

IUPAC1-benzyl-3-cyclohexyl-1-propan-2-ylthiourea
SMILESCC(C)N(Cc1ccccc1)C(=S)NC1CCCCC1
InChIInChI=1S/C17H26N2S/c1-14(2)19(13-15-9-5-3-6-10-15)17(20)18-16-11-7-4-8-12-16/h3,5-6,9-10,14,16H,4,7-8,11-13H2,1-2H3,(H,18,20)
InChIKeyVGUZGFGEFYFGFT-UHFFFAOYSA-N
MW290.48 g/mol
LogP4.10
Rot. Bonds4

About 1-benzyl-3-cyclohexyl-1-propan-2-ylthiourea

1-benzyl-3-cyclohexyl-1-propan-2-ylthiourea (PubChem CID 714760) has the molecular formula C17H26N2S and a molecular weight of 290.48 g/mol. Its IUPAC name is 1-benzyl-3-cyclohexyl-1-propan-2-ylthiourea.

Molecular Properties

Compound Name1-benzyl-3-cyclohexyl-1-propan-2-ylthiourea
PubChem CID714760
Molecular FormulaC17H26N2S
Molecular Weight290.48 g/mol
Exact Mass290.18
IUPAC Name1-benzyl-3-cyclohexyl-1-propan-2-ylthiourea
SMILESCC(C)N(Cc1ccccc1)C(=S)NC1CCCCC1
InChIInChI=1S/C17H26N2S/c1-14(2)19(13-15-9-5-3-6-10-15)17(20)18-16-11-7-4-8-12-16/h3,5-6,9-10,14,16H,4,7-8,11-13H2,1-2H3,(H,18,20)
InChIKeyVGUZGFGEFYFGFT-UHFFFAOYSA-N
XLogP4.10
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.48
LogP ≤ 54.10
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 1-benzyl-3-cyclohexyl-1-propan-2-ylthiourea?
The IUPAC name of 1-benzyl-3-cyclohexyl-1-propan-2-ylthiourea (CID 714760) is 1-benzyl-3-cyclohexyl-1-propan-2-ylthiourea.
What is the SMILES notation for 1-benzyl-3-cyclohexyl-1-propan-2-ylthiourea?
The canonical SMILES for 1-benzyl-3-cyclohexyl-1-propan-2-ylthiourea is CC(C)N(Cc1ccccc1)C(=S)NC1CCCCC1.
What is the InChIKey of 1-benzyl-3-cyclohexyl-1-propan-2-ylthiourea?
The InChIKey is VGUZGFGEFYFGFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2S/c1-14(2)19(13-15-9-5-3-6-10-15)17(20)18-16-11-7-4-8-12-16/h3,5-6,9-10,14,16H,4,7-8,11-13H2,1-2H3,(H,18,20).
What are the key properties of 1-benzyl-3-cyclohexyl-1-propan-2-ylthiourea?
1-benzyl-3-cyclohexyl-1-propan-2-ylthiourea has a molecular weight of 290.48 g/mol, XLogP of 4.10, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-cyclohexyl-1-propan-2-ylthiourea is sourced from PubChem (CID 714760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).