[4-[(4-methylphenyl)carbamothioyloxymethyl]phenyl] acetate

C17H17NO3S — CID 154605991

IUPAC[4-[(4-methylphenyl)carbamothioyloxymethyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(COC(=S)Nc2ccc(C)cc2)cc1
InChIInChI=1S/C17H17NO3S/c1-12-3-7-15(8-4-12)18-17(22)20-11-14-5-9-16(10-6-14)21-13(2)19/h3-10H,11H2,1-2H3,(H,18,22)
InChIKeyVPJUQEDCYPNUAK-UHFFFAOYSA-N
MW315.39 g/mol
LogP3.83
Rot. Bonds4

About [4-[(4-methylphenyl)carbamothioyloxymethyl]phenyl] acetate

[4-[(4-methylphenyl)carbamothioyloxymethyl]phenyl] acetate (PubChem CID 154605991) has the molecular formula C17H17NO3S and a molecular weight of 315.39 g/mol. Its IUPAC name is [4-[(4-methylphenyl)carbamothioyloxymethyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[(4-methylphenyl)carbamothioyloxymethyl]phenyl] acetate
PubChem CID154605991
Molecular FormulaC17H17NO3S
Molecular Weight315.39 g/mol
Exact Mass315.09
IUPAC Name[4-[(4-methylphenyl)carbamothioyloxymethyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(COC(=S)Nc2ccc(C)cc2)cc1
InChIInChI=1S/C17H17NO3S/c1-12-3-7-15(8-4-12)18-17(22)20-11-14-5-9-16(10-6-14)21-13(2)19/h3-10H,11H2,1-2H3,(H,18,22)
InChIKeyVPJUQEDCYPNUAK-UHFFFAOYSA-N
XLogP3.83
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

O-[(4-azidophenyl)methyl] N-(4-methylphenyl)carbamothioate
CID 154606080
[4-[(4-methylphenyl)carbamothioyloxymethyl]phenyl] 2,2-dimethylpropanoate;O-[[4-[[4-[(4-methylphenyl)carbamothioyloxymethyl]phenyl]disulfanyl]phenyl]methyl] 2-(4-methylphenyl)ethanethioate;O-[[6-[[5-[(4-methylphenyl)carbamothioyloxymethyl]-2-pyridinyl]disulfanyl]-3-pyridinyl]methyl] 2-(4-methylphenyl)ethanethioate
CID 158383313
(4-methylphenyl) acetate;zinc
CID 159589232
[4-(phenoxycarbothioyloxymethyl)phenyl] acetate
CID 154606053
(4-methylphenyl)methyl N-[4-(2-amino-2-oxoethyl)phenyl]carbamate
CID 171824814
(4-methylphenyl) 2-(4-acetyloxyphenyl)acetate
CID 167274281
(4-acetamidophenyl) 3-[2-[2-[2-[(4-methylphenyl)methoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 137492102
O-(4-methylphenyl) N-(4-chlorophenyl)carbamothioate
CID 901822
[4-[[4-[[4-[(4-acetyloxybenzoyl)amino]phenyl]methyl]phenyl]carbamoyl]phenyl] acetate
CID 10324446
[4-[2-(4-methylphenoxy)carbonyloxyethyl]phenyl] acetate
CID 122492472
[4-[(4-methylphenyl)methylcarbamoyl]phenyl] acetate
CID 854746
2-[(4-acetyloxyphenyl)methoxycarbonylamino]acetic acid
CID 86217606

Frequently Asked Questions

What is the IUPAC name of [4-[(4-methylphenyl)carbamothioyloxymethyl]phenyl] acetate?
The IUPAC name of [4-[(4-methylphenyl)carbamothioyloxymethyl]phenyl] acetate (CID 154605991) is [4-[(4-methylphenyl)carbamothioyloxymethyl]phenyl] acetate.
What is the SMILES notation for [4-[(4-methylphenyl)carbamothioyloxymethyl]phenyl] acetate?
The canonical SMILES for [4-[(4-methylphenyl)carbamothioyloxymethyl]phenyl] acetate is CC(=O)Oc1ccc(COC(=S)Nc2ccc(C)cc2)cc1.
What is the InChIKey of [4-[(4-methylphenyl)carbamothioyloxymethyl]phenyl] acetate?
The InChIKey is VPJUQEDCYPNUAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO3S/c1-12-3-7-15(8-4-12)18-17(22)20-11-14-5-9-16(10-6-14)21-13(2)19/h3-10H,11H2,1-2H3,(H,18,22).
What are the key properties of [4-[(4-methylphenyl)carbamothioyloxymethyl]phenyl] acetate?
[4-[(4-methylphenyl)carbamothioyloxymethyl]phenyl] acetate has a molecular weight of 315.39 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-methylphenyl)carbamothioyloxymethyl]phenyl] acetate is sourced from PubChem (CID 154605991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).