O-benzyl N-(3,4,5-trimethoxyphenyl)carbamothioate

C17H19NO4S — CID 139928461

IUPACO-benzyl N-(3,4,5-trimethoxyphenyl)carbamothioate
SMILESCOc1cc(NC(=S)OCc2ccccc2)cc(OC)c1OC
InChIInChI=1S/C17H19NO4S/c1-19-14-9-13(10-15(20-2)16(14)21-3)18-17(23)22-11-12-7-5-4-6-8-12/h4-10H,11H2,1-3H3,(H,18,23)
InChIKeyHKOKSFPVHJSHLA-UHFFFAOYSA-N
MW333.41 g/mol
LogP3.63
Rot. Bonds6

About O-benzyl N-(3,4,5-trimethoxyphenyl)carbamothioate

O-benzyl N-(3,4,5-trimethoxyphenyl)carbamothioate (PubChem CID 139928461) has the molecular formula C17H19NO4S and a molecular weight of 333.41 g/mol. Its IUPAC name is O-benzyl N-(3,4,5-trimethoxyphenyl)carbamothioate.

Molecular Properties

Compound NameO-benzyl N-(3,4,5-trimethoxyphenyl)carbamothioate
PubChem CID139928461
Molecular FormulaC17H19NO4S
Molecular Weight333.41 g/mol
Exact Mass333.10
IUPAC NameO-benzyl N-(3,4,5-trimethoxyphenyl)carbamothioate
SMILESCOc1cc(NC(=S)OCc2ccccc2)cc(OC)c1OC
InChIInChI=1S/C17H19NO4S/c1-19-14-9-13(10-15(20-2)16(14)21-3)18-17(23)22-11-12-7-5-4-6-8-12/h4-10H,11H2,1-3H3,(H,18,23)
InChIKeyHKOKSFPVHJSHLA-UHFFFAOYSA-N
XLogP3.63
TPSA48.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-phenylmethoxy-N-(3,4,5-trimethoxyphenyl)benzamide
CID 1328288
(3,4,5-trimethoxyphenyl)thiourea
CID 2760811
3-phenyl-N-(3,4,5-trimethoxyphenyl)propanamide
CID 2991890
[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 3-methoxy-4-phenylmethoxybenzoate
CID 40960600
1-benzyl-3-[(3,4,5-trimethoxyphenyl)methyl]thiourea
CID 9284089
N-(2-phenylethyl)-N'-(3,4,5-trimethoxyphenyl)oxamide
CID 108985137
4-oxo-5-phenylmethoxy-N-(3,4,5-trimethoxyphenyl)pyran-2-carboxamide
CID 42227009
(2S)-2-(carbamoylamino)-3-phenyl-N-(3,4,5-trimethoxyphenyl)propanamide
CID 30475898
O-benzyl N-aminocarbamothioate
CID 54554304
4-(2-phenylethyl)-N-(3,4,5-trimethoxyphenyl)piperazine-1-carboxamide
CID 113108846
2-methoxy-N-(3,4,5-trimethoxyphenyl)benzamide
CID 7741659
benzyl N-(4-amino-3-methoxyphenyl)carbamate
CID 154476991

Frequently Asked Questions

What is the IUPAC name of O-benzyl N-(3,4,5-trimethoxyphenyl)carbamothioate?
The IUPAC name of O-benzyl N-(3,4,5-trimethoxyphenyl)carbamothioate (CID 139928461) is O-benzyl N-(3,4,5-trimethoxyphenyl)carbamothioate.
What is the SMILES notation for O-benzyl N-(3,4,5-trimethoxyphenyl)carbamothioate?
The canonical SMILES for O-benzyl N-(3,4,5-trimethoxyphenyl)carbamothioate is COc1cc(NC(=S)OCc2ccccc2)cc(OC)c1OC.
What is the InChIKey of O-benzyl N-(3,4,5-trimethoxyphenyl)carbamothioate?
The InChIKey is HKOKSFPVHJSHLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO4S/c1-19-14-9-13(10-15(20-2)16(14)21-3)18-17(23)22-11-12-7-5-4-6-8-12/h4-10H,11H2,1-3H3,(H,18,23).
What are the key properties of O-benzyl N-(3,4,5-trimethoxyphenyl)carbamothioate?
O-benzyl N-(3,4,5-trimethoxyphenyl)carbamothioate has a molecular weight of 333.41 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for O-benzyl N-(3,4,5-trimethoxyphenyl)carbamothioate is sourced from PubChem (CID 139928461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).