1-butan-2-yl-3-cyclohexylthiourea

C11H22N2S — CID 2917791

IUPAC1-butan-2-yl-3-cyclohexylthiourea
SMILESCCC(C)NC(=S)NC1CCCCC1
InChIInChI=1S/C11H22N2S/c1-3-9(2)12-11(14)13-10-7-5-4-6-8-10/h9-10H,3-8H2,1-2H3,(H2,12,13,14)
InChIKeyTXOOPHJITPWAFP-UHFFFAOYSA-N
MW214.38 g/mol
LogP2.58
Rot. Bonds3

About 1-butan-2-yl-3-cyclohexylthiourea

1-butan-2-yl-3-cyclohexylthiourea (PubChem CID 2917791) has the molecular formula C11H22N2S and a molecular weight of 214.38 g/mol. Its IUPAC name is 1-butan-2-yl-3-cyclohexylthiourea.

Molecular Properties

Compound Name1-butan-2-yl-3-cyclohexylthiourea
PubChem CID2917791
Molecular FormulaC11H22N2S
Molecular Weight214.38 g/mol
Exact Mass214.15
IUPAC Name1-butan-2-yl-3-cyclohexylthiourea
SMILESCCC(C)NC(=S)NC1CCCCC1
InChIInChI=1S/C11H22N2S/c1-3-9(2)12-11(14)13-10-7-5-4-6-8-10/h9-10H,3-8H2,1-2H3,(H2,12,13,14)
InChIKeyTXOOPHJITPWAFP-UHFFFAOYSA-N
XLogP2.58
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.38
LogP ≤ 52.58
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-butan-2-yl-3-cyclohexylthiourea?
The IUPAC name of 1-butan-2-yl-3-cyclohexylthiourea (CID 2917791) is 1-butan-2-yl-3-cyclohexylthiourea.
What is the SMILES notation for 1-butan-2-yl-3-cyclohexylthiourea?
The canonical SMILES for 1-butan-2-yl-3-cyclohexylthiourea is CCC(C)NC(=S)NC1CCCCC1.
What is the InChIKey of 1-butan-2-yl-3-cyclohexylthiourea?
The InChIKey is TXOOPHJITPWAFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2S/c1-3-9(2)12-11(14)13-10-7-5-4-6-8-10/h9-10H,3-8H2,1-2H3,(H2,12,13,14).
What are the key properties of 1-butan-2-yl-3-cyclohexylthiourea?
1-butan-2-yl-3-cyclohexylthiourea has a molecular weight of 214.38 g/mol, XLogP of 2.58, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-3-cyclohexylthiourea is sourced from PubChem (CID 2917791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).