3-ethyl-1-pentyl-1-propan-2-ylthiourea

C11H24N2S — CID 115594194

IUPAC3-ethyl-1-pentyl-1-propan-2-ylthiourea
SMILESCCCCCN(C(=S)NCC)C(C)C
InChIInChI=1S/C11H24N2S/c1-5-7-8-9-13(10(3)4)11(14)12-6-2/h10H,5-9H2,1-4H3,(H,12,14)
InChIKeyYQIWYACFEIEXDS-UHFFFAOYSA-N
MW216.39 g/mol
LogP2.78
Rot. Bonds6

About 3-ethyl-1-pentyl-1-propan-2-ylthiourea

3-ethyl-1-pentyl-1-propan-2-ylthiourea (PubChem CID 115594194) has the molecular formula C11H24N2S and a molecular weight of 216.39 g/mol. Its IUPAC name is 3-ethyl-1-pentyl-1-propan-2-ylthiourea.

Molecular Properties

Compound Name3-ethyl-1-pentyl-1-propan-2-ylthiourea
PubChem CID115594194
Molecular FormulaC11H24N2S
Molecular Weight216.39 g/mol
Exact Mass216.17
IUPAC Name3-ethyl-1-pentyl-1-propan-2-ylthiourea
SMILESCCCCCN(C(=S)NCC)C(C)C
InChIInChI=1S/C11H24N2S/c1-5-7-8-9-13(10(3)4)11(14)12-6-2/h10H,5-9H2,1-4H3,(H,12,14)
InChIKeyYQIWYACFEIEXDS-UHFFFAOYSA-N
XLogP2.78
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.39
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 3-ethyl-1-pentyl-1-propan-2-ylthiourea?
The IUPAC name of 3-ethyl-1-pentyl-1-propan-2-ylthiourea (CID 115594194) is 3-ethyl-1-pentyl-1-propan-2-ylthiourea.
What is the SMILES notation for 3-ethyl-1-pentyl-1-propan-2-ylthiourea?
The canonical SMILES for 3-ethyl-1-pentyl-1-propan-2-ylthiourea is CCCCCN(C(=S)NCC)C(C)C.
What is the InChIKey of 3-ethyl-1-pentyl-1-propan-2-ylthiourea?
The InChIKey is YQIWYACFEIEXDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H24N2S/c1-5-7-8-9-13(10(3)4)11(14)12-6-2/h10H,5-9H2,1-4H3,(H,12,14).
What are the key properties of 3-ethyl-1-pentyl-1-propan-2-ylthiourea?
3-ethyl-1-pentyl-1-propan-2-ylthiourea has a molecular weight of 216.39 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-pentyl-1-propan-2-ylthiourea is sourced from PubChem (CID 115594194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).