O-(2-phenylethyl) N-(4-methylphenyl)carbamothioate

C16H17NOS — CID 44593382

IUPACO-(2-phenylethyl) N-(4-methylphenyl)carbamothioate
SMILESCc1ccc(NC(=S)OCCc2ccccc2)cc1
InChIInChI=1S/C16H17NOS/c1-13-7-9-15(10-8-13)17-16(19)18-12-11-14-5-3-2-4-6-14/h2-10H,11-12H2,1H3,(H,17,19)
InChIKeyRABPAQDSNGTVAB-UHFFFAOYSA-N
MW271.39 g/mol
LogP3.95
Rot. Bonds4

About O-(2-phenylethyl) N-(4-methylphenyl)carbamothioate

O-(2-phenylethyl) N-(4-methylphenyl)carbamothioate (PubChem CID 44593382) has the molecular formula C16H17NOS and a molecular weight of 271.39 g/mol. Its IUPAC name is O-(2-phenylethyl) N-(4-methylphenyl)carbamothioate.

Molecular Properties

Compound NameO-(2-phenylethyl) N-(4-methylphenyl)carbamothioate
PubChem CID44593382
Molecular FormulaC16H17NOS
Molecular Weight271.39 g/mol
Exact Mass271.10
IUPAC NameO-(2-phenylethyl) N-(4-methylphenyl)carbamothioate
SMILESCc1ccc(NC(=S)OCCc2ccccc2)cc1
InChIInChI=1S/C16H17NOS/c1-13-7-9-15(10-8-13)17-16(19)18-12-11-14-5-3-2-4-6-14/h2-10H,11-12H2,1H3,(H,17,19)
InChIKeyRABPAQDSNGTVAB-UHFFFAOYSA-N
XLogP3.95
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.39
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-phenylethyl (2S)-2-(4-methylanilino)-4-sulfanylbutanoate
CID 87372480
1-(4-methylphenyl)-3-(2-phenylethylcarbamothioylamino)thiourea
CID 8001105
N-(4-methylphenyl)-3-phenylpropanamide
CID 778861
N-(4-methylphenyl)-2-[4-(2-phenylethoxy)anilino]acetamide
CID 54824064
3-phenylpropyl 5-[(4-methylphenyl)carbamothioylamino]-5-oxopentanoate
CID 4923283
1-phenyl-3-[4-(2-phenylethoxy)phenyl]thiourea
CID 17066893
O-[(4-azidophenyl)methyl] N-(4-methylphenyl)carbamothioate
CID 154606080
O-(2-pyridin-4-ylethyl) N-(4-nitrophenyl)carbamothioate
CID 44560177
1-(4-methylphenyl)-3-(2-phenylethylideneamino)thiourea
CID 4922452
benzyl 2-[(4-methylphenyl)carbamothioylamino]-3-phenylpropanoate
CID 135183764
[4-[(4-methylphenyl)carbamothioyloxymethyl]phenyl] acetate
CID 154605991
2-(4-methylphenoxy)-N-[4-(2-phenylethoxy)phenyl]butanamide
CID 17066984

Frequently Asked Questions

What is the IUPAC name of O-(2-phenylethyl) N-(4-methylphenyl)carbamothioate?
The IUPAC name of O-(2-phenylethyl) N-(4-methylphenyl)carbamothioate (CID 44593382) is O-(2-phenylethyl) N-(4-methylphenyl)carbamothioate.
What is the SMILES notation for O-(2-phenylethyl) N-(4-methylphenyl)carbamothioate?
The canonical SMILES for O-(2-phenylethyl) N-(4-methylphenyl)carbamothioate is Cc1ccc(NC(=S)OCCc2ccccc2)cc1.
What is the InChIKey of O-(2-phenylethyl) N-(4-methylphenyl)carbamothioate?
The InChIKey is RABPAQDSNGTVAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NOS/c1-13-7-9-15(10-8-13)17-16(19)18-12-11-14-5-3-2-4-6-14/h2-10H,11-12H2,1H3,(H,17,19).
What are the key properties of O-(2-phenylethyl) N-(4-methylphenyl)carbamothioate?
O-(2-phenylethyl) N-(4-methylphenyl)carbamothioate has a molecular weight of 271.39 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for O-(2-phenylethyl) N-(4-methylphenyl)carbamothioate is sourced from PubChem (CID 44593382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).