O-(2-propan-2-ylphenyl) N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamothioate

C14H17NO3S2 — CID 102567003

IUPACO-(2-propan-2-ylphenyl) N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamothioate
SMILESCC(C)c1ccccc1OC(=S)NC1C=CS(=O)(=O)C1
InChIInChI=1S/C14H17NO3S2/c1-10(2)12-5-3-4-6-13(12)18-14(19)15-11-7-8-20(16,17)9-11/h3-8,10-11H,9H2,1-2H3,(H,15,19)
InChIKeyWNQBZHOAGBDEDZ-UHFFFAOYSA-N
MW311.43 g/mol
LogP2.37
Rot. Bonds3

About O-(2-propan-2-ylphenyl) N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamothioate

O-(2-propan-2-ylphenyl) N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamothioate (PubChem CID 102567003) has the molecular formula C14H17NO3S2 and a molecular weight of 311.43 g/mol. Its IUPAC name is O-(2-propan-2-ylphenyl) N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamothioate.

Molecular Properties

Compound NameO-(2-propan-2-ylphenyl) N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamothioate
PubChem CID102567003
Molecular FormulaC14H17NO3S2
Molecular Weight311.43 g/mol
Exact Mass311.06
IUPAC NameO-(2-propan-2-ylphenyl) N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamothioate
SMILESCC(C)c1ccccc1OC(=S)NC1C=CS(=O)(=O)C1
InChIInChI=1S/C14H17NO3S2/c1-10(2)12-5-3-4-6-13(12)18-14(19)15-11-7-8-20(16,17)9-11/h3-8,10-11H,9H2,1-2H3,(H,15,19)
InChIKeyWNQBZHOAGBDEDZ-UHFFFAOYSA-N
XLogP2.37
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-propan-2-yl-2-prop-1-en-2-yloxybenzene
CID 22935766
1,1-dioxo-4-(2-propan-2-ylphenoxy)thiolan-3-ol
CID 60880293
1-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-(4-hydroxyphenyl)thiourea
CID 43827942
N-(1,1-dioxothian-4-yl)-4-(2-propan-2-ylphenoxy)benzamide
CID 166296285
N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-5-phenyl-1,2-oxazole-3-carboxamide
CID 70787525
1-O-(2-methylpropyl) 2-O-(2-propan-2-ylphenyl) cyclohexane-1,2-dicarboxylate
CID 91722262
N-(cyclohexylcarbamothioyl)-2-(2-propan-2-ylphenoxy)acetamide
CID 19188194
N-cycloheptyl-2-(2-propan-2-ylphenoxy)propanamide
CID 43904274
N-cyclohexyl-2-(2-propan-2-ylphenoxy)acetamide
CID 725880
1-cyclopentyl-2-(2-propan-2-ylphenoxy)ethanone
CID 104751801
[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 2-(2-propan-2-ylphenoxy)acetate
CID 8938210
[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 2-(2-propan-2-ylphenoxy)acetate
CID 8938185

Frequently Asked Questions

What is the IUPAC name of O-(2-propan-2-ylphenyl) N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamothioate?
The IUPAC name of O-(2-propan-2-ylphenyl) N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamothioate (CID 102567003) is O-(2-propan-2-ylphenyl) N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamothioate.
What is the SMILES notation for O-(2-propan-2-ylphenyl) N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamothioate?
The canonical SMILES for O-(2-propan-2-ylphenyl) N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamothioate is CC(C)c1ccccc1OC(=S)NC1C=CS(=O)(=O)C1.
What is the InChIKey of O-(2-propan-2-ylphenyl) N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamothioate?
The InChIKey is WNQBZHOAGBDEDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3S2/c1-10(2)12-5-3-4-6-13(12)18-14(19)15-11-7-8-20(16,17)9-11/h3-8,10-11H,9H2,1-2H3,(H,15,19).
What are the key properties of O-(2-propan-2-ylphenyl) N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamothioate?
O-(2-propan-2-ylphenyl) N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamothioate has a molecular weight of 311.43 g/mol, XLogP of 2.37, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-(2-propan-2-ylphenyl) N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)carbamothioate is sourced from PubChem (CID 102567003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).