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

C12H25N3OS — CID 91692328

IUPAC1-[acetyl(methyl)amino]-3-octylthiourea
SMILESCCCCCCCCNC(=S)NN(C)C(C)=O
InChIInChI=1S/C12H25N3OS/c1-4-5-6-7-8-9-10-13-12(17)14-15(3)11(2)16/h4-10H2,1-3H3,(H2,13,14,17)
InChIKeyNATYSETYNQRROG-UHFFFAOYSA-N
MW259.42 g/mol
LogP2.20
Rot. Bonds7

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

1-[acetyl(methyl)amino]-3-octylthiourea (PubChem CID 91692328) has the molecular formula C12H25N3OS and a molecular weight of 259.42 g/mol. Its IUPAC name is 1-[acetyl(methyl)amino]-3-octylthiourea.

Molecular Properties

Compound Name1-[acetyl(methyl)amino]-3-octylthiourea
PubChem CID91692328
Molecular FormulaC12H25N3OS
Molecular Weight259.42 g/mol
Exact Mass259.17
IUPAC Name1-[acetyl(methyl)amino]-3-octylthiourea
SMILESCCCCCCCCNC(=S)NN(C)C(C)=O
InChIInChI=1S/C12H25N3OS/c1-4-5-6-7-8-9-10-13-12(17)14-15(3)11(2)16/h4-10H2,1-3H3,(H2,13,14,17)
InChIKeyNATYSETYNQRROG-UHFFFAOYSA-N
XLogP2.20
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.42
LogP ≤ 52.20
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-[acetyl(methyl)amino]-3-octylthiourea?
The IUPAC name of 1-[acetyl(methyl)amino]-3-octylthiourea (CID 91692328) is 1-[acetyl(methyl)amino]-3-octylthiourea.
What is the SMILES notation for 1-[acetyl(methyl)amino]-3-octylthiourea?
The canonical SMILES for 1-[acetyl(methyl)amino]-3-octylthiourea is CCCCCCCCNC(=S)NN(C)C(C)=O.
What is the InChIKey of 1-[acetyl(methyl)amino]-3-octylthiourea?
The InChIKey is NATYSETYNQRROG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3OS/c1-4-5-6-7-8-9-10-13-12(17)14-15(3)11(2)16/h4-10H2,1-3H3,(H2,13,14,17).
What are the key properties of 1-[acetyl(methyl)amino]-3-octylthiourea?
1-[acetyl(methyl)amino]-3-octylthiourea has a molecular weight of 259.42 g/mol, XLogP of 2.20, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[acetyl(methyl)amino]-3-octylthiourea is sourced from PubChem (CID 91692328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).