1-[methyl(propanoyl)amino]-3-octylthiourea

C13H27N3OS — CID 91692329

IUPAC1-[methyl(propanoyl)amino]-3-octylthiourea
SMILESCCCCCCCCNC(=S)NN(C)C(=O)CC
InChIInChI=1S/C13H27N3OS/c1-4-6-7-8-9-10-11-14-13(18)15-16(3)12(17)5-2/h4-11H2,1-3H3,(H2,14,15,18)
InChIKeyPQVKOXNCRXOTJT-UHFFFAOYSA-N
MW273.45 g/mol
LogP2.59
Rot. Bonds8

About 1-[methyl(propanoyl)amino]-3-octylthiourea

1-[methyl(propanoyl)amino]-3-octylthiourea (PubChem CID 91692329) has the molecular formula C13H27N3OS and a molecular weight of 273.45 g/mol. Its IUPAC name is 1-[methyl(propanoyl)amino]-3-octylthiourea.

Molecular Properties

Compound Name1-[methyl(propanoyl)amino]-3-octylthiourea
PubChem CID91692329
Molecular FormulaC13H27N3OS
Molecular Weight273.45 g/mol
Exact Mass273.19
IUPAC Name1-[methyl(propanoyl)amino]-3-octylthiourea
SMILESCCCCCCCCNC(=S)NN(C)C(=O)CC
InChIInChI=1S/C13H27N3OS/c1-4-6-7-8-9-10-11-14-13(18)15-16(3)12(17)5-2/h4-11H2,1-3H3,(H2,14,15,18)
InChIKeyPQVKOXNCRXOTJT-UHFFFAOYSA-N
XLogP2.59
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.45
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[methyl(propanoyl)amino]-3-octylthiourea?
The IUPAC name of 1-[methyl(propanoyl)amino]-3-octylthiourea (CID 91692329) is 1-[methyl(propanoyl)amino]-3-octylthiourea.
What is the SMILES notation for 1-[methyl(propanoyl)amino]-3-octylthiourea?
The canonical SMILES for 1-[methyl(propanoyl)amino]-3-octylthiourea is CCCCCCCCNC(=S)NN(C)C(=O)CC.
What is the InChIKey of 1-[methyl(propanoyl)amino]-3-octylthiourea?
The InChIKey is PQVKOXNCRXOTJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3OS/c1-4-6-7-8-9-10-11-14-13(18)15-16(3)12(17)5-2/h4-11H2,1-3H3,(H2,14,15,18).
What are the key properties of 1-[methyl(propanoyl)amino]-3-octylthiourea?
1-[methyl(propanoyl)amino]-3-octylthiourea has a molecular weight of 273.45 g/mol, XLogP of 2.59, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[methyl(propanoyl)amino]-3-octylthiourea is sourced from PubChem (CID 91692329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).