1-hexyl-1,3,3-trimethylthiourea

C10H22N2S — CID 170458374

IUPAC1-hexyl-1,3,3-trimethylthiourea
SMILESCCCCCCN(C)C(=S)N(C)C
InChIInChI=1S/C10H22N2S/c1-5-6-7-8-9-12(4)10(13)11(2)3/h5-9H2,1-4H3
InChIKeyWXHFUJGWSHETCC-UHFFFAOYSA-N
MW202.37 g/mol
LogP2.35
Rot. Bonds5

About 1-hexyl-1,3,3-trimethylthiourea

1-hexyl-1,3,3-trimethylthiourea (PubChem CID 170458374) has the molecular formula C10H22N2S and a molecular weight of 202.37 g/mol. Its IUPAC name is 1-hexyl-1,3,3-trimethylthiourea.

Molecular Properties

Compound Name1-hexyl-1,3,3-trimethylthiourea
PubChem CID170458374
Molecular FormulaC10H22N2S
Molecular Weight202.37 g/mol
Exact Mass202.15
IUPAC Name1-hexyl-1,3,3-trimethylthiourea
SMILESCCCCCCN(C)C(=S)N(C)C
InChIInChI=1S/C10H22N2S/c1-5-6-7-8-9-12(4)10(13)11(2)3/h5-9H2,1-4H3
InChIKeyWXHFUJGWSHETCC-UHFFFAOYSA-N
XLogP2.35
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.37
LogP ≤ 52.35
H-Bond Donors ≤ 50
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 1-hexyl-1,3,3-trimethylthiourea?
The IUPAC name of 1-hexyl-1,3,3-trimethylthiourea (CID 170458374) is 1-hexyl-1,3,3-trimethylthiourea.
What is the SMILES notation for 1-hexyl-1,3,3-trimethylthiourea?
The canonical SMILES for 1-hexyl-1,3,3-trimethylthiourea is CCCCCCN(C)C(=S)N(C)C.
What is the InChIKey of 1-hexyl-1,3,3-trimethylthiourea?
The InChIKey is WXHFUJGWSHETCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22N2S/c1-5-6-7-8-9-12(4)10(13)11(2)3/h5-9H2,1-4H3.
What are the key properties of 1-hexyl-1,3,3-trimethylthiourea?
1-hexyl-1,3,3-trimethylthiourea has a molecular weight of 202.37 g/mol, XLogP of 2.35, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-1,3,3-trimethylthiourea is sourced from PubChem (CID 170458374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).