O-ethyl N-butyl-N-phenylcarbamothioate

C13H19NOS — CID 154107211

IUPACO-ethyl N-butyl-N-phenylcarbamothioate
SMILESCCCCN(C(=S)OCC)c1ccccc1
InChIInChI=1S/C13H19NOS/c1-3-5-11-14(13(16)15-4-2)12-9-7-6-8-10-12/h6-10H,3-5,11H2,1-2H3
InChIKeyVQQRMPHNQUJAGT-UHFFFAOYSA-N
MW237.37 g/mol
LogP3.61
Rot. Bonds5

About O-ethyl N-butyl-N-phenylcarbamothioate

O-ethyl N-butyl-N-phenylcarbamothioate (PubChem CID 154107211) has the molecular formula C13H19NOS and a molecular weight of 237.37 g/mol. Its IUPAC name is O-ethyl N-butyl-N-phenylcarbamothioate.

Molecular Properties

Compound NameO-ethyl N-butyl-N-phenylcarbamothioate
PubChem CID154107211
Molecular FormulaC13H19NOS
Molecular Weight237.37 g/mol
Exact Mass237.12
IUPAC NameO-ethyl N-butyl-N-phenylcarbamothioate
SMILESCCCCN(C(=S)OCC)c1ccccc1
InChIInChI=1S/C13H19NOS/c1-3-5-11-14(13(16)15-4-2)12-9-7-6-8-10-12/h6-10H,3-5,11H2,1-2H3
InChIKeyVQQRMPHNQUJAGT-UHFFFAOYSA-N
XLogP3.61
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.37
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

diethyl 2-[2-(N-butylanilino)-2-oxoethyl]propanedioate
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N-butyl-2,2,2-trichloro-N-phenylacetamide
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3-amino-N-butyl-3-methyl-N-phenylbutanamide
CID 64678131
4-(N-butylanilino)-2,3-dimethyl-4-oxobut-2-enoic acid
CID 77047527
4-amino-N-butyl-N-phenylpentanamide
CID 64585388
pentyl 5-(N-butylanilino)-5-oxopentanoate
CID 91707169
N-butyl-N-phenylprop-2-enamide
CID 43619884
2,2,2-trifluoroethyl N-butyl-N-phenylcarbamate
CID 64586778
2-(4-aminophenyl)-N-butyl-N-phenylacetamide;hydrochloride
CID 119679254
octyl(phenyl)carbamic acid
CID 54301990

Frequently Asked Questions

What is the IUPAC name of O-ethyl N-butyl-N-phenylcarbamothioate?
The IUPAC name of O-ethyl N-butyl-N-phenylcarbamothioate (CID 154107211) is O-ethyl N-butyl-N-phenylcarbamothioate.
What is the SMILES notation for O-ethyl N-butyl-N-phenylcarbamothioate?
The canonical SMILES for O-ethyl N-butyl-N-phenylcarbamothioate is CCCCN(C(=S)OCC)c1ccccc1.
What is the InChIKey of O-ethyl N-butyl-N-phenylcarbamothioate?
The InChIKey is VQQRMPHNQUJAGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NOS/c1-3-5-11-14(13(16)15-4-2)12-9-7-6-8-10-12/h6-10H,3-5,11H2,1-2H3.
What are the key properties of O-ethyl N-butyl-N-phenylcarbamothioate?
O-ethyl N-butyl-N-phenylcarbamothioate has a molecular weight of 237.37 g/mol, XLogP of 3.61, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for O-ethyl N-butyl-N-phenylcarbamothioate is sourced from PubChem (CID 154107211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).