O-(5-methylhexan-2-yl) N-benzylcarbamothioate

C15H23NOS — CID 57002847

IUPACO-(5-methylhexan-2-yl) N-benzylcarbamothioate
SMILESCC(C)CCC(C)OC(=S)NCc1ccccc1
InChIInChI=1S/C15H23NOS/c1-12(2)9-10-13(3)17-15(18)16-11-14-7-5-4-6-8-14/h4-8,12-13H,9-11H2,1-3H3,(H,16,18)
InChIKeyCTYGTLQSZBCGKT-UHFFFAOYSA-N
MW265.42 g/mol
LogP3.90
Rot. Bonds6

About O-(5-methylhexan-2-yl) N-benzylcarbamothioate

O-(5-methylhexan-2-yl) N-benzylcarbamothioate (PubChem CID 57002847) has the molecular formula C15H23NOS and a molecular weight of 265.42 g/mol. Its IUPAC name is O-(5-methylhexan-2-yl) N-benzylcarbamothioate.

Molecular Properties

Compound NameO-(5-methylhexan-2-yl) N-benzylcarbamothioate
PubChem CID57002847
Molecular FormulaC15H23NOS
Molecular Weight265.42 g/mol
Exact Mass265.15
IUPAC NameO-(5-methylhexan-2-yl) N-benzylcarbamothioate
SMILESCC(C)CCC(C)OC(=S)NCc1ccccc1
InChIInChI=1S/C15H23NOS/c1-12(2)9-10-13(3)17-15(18)16-11-14-7-5-4-6-8-14/h4-8,12-13H,9-11H2,1-3H3,(H,16,18)
InChIKeyCTYGTLQSZBCGKT-UHFFFAOYSA-N
XLogP3.90
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.42
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

O-carbamothioyl N-benzylcarbamothioate
CID 87476638
N-benzylethanethioamide
CID 3598879
N-benzyl-4-methylpent-2-en-3-amine
CID 118670841
N-benzyl-5-methylhexan-2-amine
CID 43177530
O-[2-(dimethylamino)ethyl] N-benzylcarbamothioate
CID 13171479
1-benzyl-3-(2-methylpropoxy)urea
CID 103829351
1-benzyl-3-[(Z)-(3-methyl-1-phenylbutylidene)amino]thiourea
CID 7612843
1-benzyl-3-propylthiourea
CID 12725927
[(2R,3S)-3-acetyloxy-1,4-bis(benzylamino)-1,4-dioxobutan-2-yl] acetate
CID 7232226
[(2R)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 4-methylpentanoate
CID 8575873
1-benzyl-3-(2-phenylpropyl)thiourea
CID 84823017
N-benzyl-2-[4-(3-methylbutoxy)phenoxy]acetamide
CID 4732905

Frequently Asked Questions

What is the IUPAC name of O-(5-methylhexan-2-yl) N-benzylcarbamothioate?
The IUPAC name of O-(5-methylhexan-2-yl) N-benzylcarbamothioate (CID 57002847) is O-(5-methylhexan-2-yl) N-benzylcarbamothioate.
What is the SMILES notation for O-(5-methylhexan-2-yl) N-benzylcarbamothioate?
The canonical SMILES for O-(5-methylhexan-2-yl) N-benzylcarbamothioate is CC(C)CCC(C)OC(=S)NCc1ccccc1.
What is the InChIKey of O-(5-methylhexan-2-yl) N-benzylcarbamothioate?
The InChIKey is CTYGTLQSZBCGKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NOS/c1-12(2)9-10-13(3)17-15(18)16-11-14-7-5-4-6-8-14/h4-8,12-13H,9-11H2,1-3H3,(H,16,18).
What are the key properties of O-(5-methylhexan-2-yl) N-benzylcarbamothioate?
O-(5-methylhexan-2-yl) N-benzylcarbamothioate has a molecular weight of 265.42 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for O-(5-methylhexan-2-yl) N-benzylcarbamothioate is sourced from PubChem (CID 57002847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).