S-phenyl N-(2-propan-2-yloxyethyl)carbamothioate

C12H17NO2S — CID 167100984

IUPACS-phenyl N-(2-propan-2-yloxyethyl)carbamothioate
SMILESCC(C)OCCNC(=O)Sc1ccccc1
InChIInChI=1S/C12H17NO2S/c1-10(2)15-9-8-13-12(14)16-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3,(H,13,14)
InChIKeySQGYAYDRJDPUEP-UHFFFAOYSA-N
MW239.34 g/mol
LogP2.91
Rot. Bonds5

About S-phenyl N-(2-propan-2-yloxyethyl)carbamothioate

S-phenyl N-(2-propan-2-yloxyethyl)carbamothioate (PubChem CID 167100984) has the molecular formula C12H17NO2S and a molecular weight of 239.34 g/mol. Its IUPAC name is S-phenyl N-(2-propan-2-yloxyethyl)carbamothioate.

Molecular Properties

Compound NameS-phenyl N-(2-propan-2-yloxyethyl)carbamothioate
PubChem CID167100984
Molecular FormulaC12H17NO2S
Molecular Weight239.34 g/mol
Exact Mass239.10
IUPAC NameS-phenyl N-(2-propan-2-yloxyethyl)carbamothioate
SMILESCC(C)OCCNC(=O)Sc1ccccc1
InChIInChI=1S/C12H17NO2S/c1-10(2)15-9-8-13-12(14)16-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3,(H,13,14)
InChIKeySQGYAYDRJDPUEP-UHFFFAOYSA-N
XLogP2.91
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 113450222
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CID 40604017
2-(2-propan-2-yloxyethylcarbamoyl)pyridine-3-carboxylic acid
CID 104759073
2-phenyl-2-(2-propan-2-yloxyethylcarbamoylamino)acetic acid
CID 104763777
2-[2-(2-propan-2-yloxyethylcarbamoylamino)phenoxy]acetic acid
CID 104763817
6-(2-propan-2-yloxyethylcarbamoyl)pyridine-2-carboxylic acid
CID 104764713
2-(methylamino)-N-(2-propan-2-yloxyethyl)benzamide
CID 113450456
2-[2-(2-propan-2-yloxyethylamino)ethoxy]benzoic acid
CID 103266487
2-(ethylamino)-N-(2-propan-2-yloxyethyl)benzamide
CID 113450457
2-propan-2-yloxyethylurea
CID 22179539
(2R)-2-phenoxy-N-(3-propan-2-yloxypropyl)propanamide
CID 2227382
1-hydrazinyl-N-(2-propan-2-yloxyethyl)isoquinoline-4-carboxamide
CID 106774378

Frequently Asked Questions

What is the IUPAC name of S-phenyl N-(2-propan-2-yloxyethyl)carbamothioate?
The IUPAC name of S-phenyl N-(2-propan-2-yloxyethyl)carbamothioate (CID 167100984) is S-phenyl N-(2-propan-2-yloxyethyl)carbamothioate.
What is the SMILES notation for S-phenyl N-(2-propan-2-yloxyethyl)carbamothioate?
The canonical SMILES for S-phenyl N-(2-propan-2-yloxyethyl)carbamothioate is CC(C)OCCNC(=O)Sc1ccccc1.
What is the InChIKey of S-phenyl N-(2-propan-2-yloxyethyl)carbamothioate?
The InChIKey is SQGYAYDRJDPUEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2S/c1-10(2)15-9-8-13-12(14)16-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3,(H,13,14).
What are the key properties of S-phenyl N-(2-propan-2-yloxyethyl)carbamothioate?
S-phenyl N-(2-propan-2-yloxyethyl)carbamothioate has a molecular weight of 239.34 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-phenyl N-(2-propan-2-yloxyethyl)carbamothioate is sourced from PubChem (CID 167100984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).