butyl N-(2-methylpropoxycarbothioyl)carbamate

C10H19NO3S — CID 22234880

IUPACbutyl N-(2-methylpropoxycarbothioyl)carbamate
SMILESCCCCOC(=O)NC(=S)OCC(C)C
InChIInChI=1S/C10H19NO3S/c1-4-5-6-13-9(12)11-10(15)14-7-8(2)3/h8H,4-7H2,1-3H3,(H,11,12,15)
InChIKeySORQJSXDJIVVDH-UHFFFAOYSA-N
MW233.33 g/mol
LogP2.47
Rot. Bonds5

About butyl N-(2-methylpropoxycarbothioyl)carbamate

butyl N-(2-methylpropoxycarbothioyl)carbamate (PubChem CID 22234880) has the molecular formula C10H19NO3S and a molecular weight of 233.33 g/mol. Its IUPAC name is butyl N-(2-methylpropoxycarbothioyl)carbamate.

Molecular Properties

Compound Namebutyl N-(2-methylpropoxycarbothioyl)carbamate
PubChem CID22234880
Molecular FormulaC10H19NO3S
Molecular Weight233.33 g/mol
Exact Mass233.11
IUPAC Namebutyl N-(2-methylpropoxycarbothioyl)carbamate
SMILESCCCCOC(=O)NC(=S)OCC(C)C
InChIInChI=1S/C10H19NO3S/c1-4-5-6-13-9(12)11-10(15)14-7-8(2)3/h8H,4-7H2,1-3H3,(H,11,12,15)
InChIKeySORQJSXDJIVVDH-UHFFFAOYSA-N
XLogP2.47
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.33
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

butyl (2S)-4-methyl-2-(2-methylpropoxycarbonylamino)pentanoate
CID 20837426
O-(2-methylpropyl) N-ethoxycarbothioylcarbamothioate
CID 13494854
butoxycarbonylcarbamic acid
CID 22136826
butyl 2-(2-methylpropoxycarbonylamino)acetate
CID 6422793
pentadecyl (2S)-4-methyl-2-(2-methylpropoxycarbonylamino)pentanoate
CID 20837436
1-O-butyl 5-O-(2-methylpropyl) 3-methylpentanedioate
CID 139971649
2-methylpropyl 6-(butoxycarbonylamino)hexanoate
CID 91734843
butyl N-(1-aminoethyl)carbamate
CID 87930052
2-O-(2-methylpropyl) 1-O-pentyl oxalate
CID 6420703
2-methylpropyl pentyl carbonate;propane
CID 159689865
2-O-(2-methylpropyl) 1-O-octadecyl oxalate
CID 6420713
butyl 2-[2-(2-methylpropoxy)ethoxy]acetate
CID 106446661

Frequently Asked Questions

What is the IUPAC name of butyl N-(2-methylpropoxycarbothioyl)carbamate?
The IUPAC name of butyl N-(2-methylpropoxycarbothioyl)carbamate (CID 22234880) is butyl N-(2-methylpropoxycarbothioyl)carbamate.
What is the SMILES notation for butyl N-(2-methylpropoxycarbothioyl)carbamate?
The canonical SMILES for butyl N-(2-methylpropoxycarbothioyl)carbamate is CCCCOC(=O)NC(=S)OCC(C)C.
What is the InChIKey of butyl N-(2-methylpropoxycarbothioyl)carbamate?
The InChIKey is SORQJSXDJIVVDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO3S/c1-4-5-6-13-9(12)11-10(15)14-7-8(2)3/h8H,4-7H2,1-3H3,(H,11,12,15).
What are the key properties of butyl N-(2-methylpropoxycarbothioyl)carbamate?
butyl N-(2-methylpropoxycarbothioyl)carbamate has a molecular weight of 233.33 g/mol, XLogP of 2.47, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-(2-methylpropoxycarbothioyl)carbamate is sourced from PubChem (CID 22234880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).