benzyl(methanethioyloxy)carbamic acid

C9H9NO3S — CID 91111214

IUPACbenzyl(methanethioyloxy)carbamic acid
SMILESO=C(O)N(Cc1ccccc1)OC=S
InChIInChI=1S/C9H9NO3S/c11-9(12)10(13-7-14)6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H,11,12)
InChIKeyPVHWTZRSZVFSMS-UHFFFAOYSA-N
MW211.24 g/mol
LogP2.06
Rot. Bonds4

About benzyl(methanethioyloxy)carbamic acid

benzyl(methanethioyloxy)carbamic acid (PubChem CID 91111214) has the molecular formula C9H9NO3S and a molecular weight of 211.24 g/mol. Its IUPAC name is benzyl(methanethioyloxy)carbamic acid.

Molecular Properties

Compound Namebenzyl(methanethioyloxy)carbamic acid
PubChem CID91111214
Molecular FormulaC9H9NO3S
Molecular Weight211.24 g/mol
Exact Mass211.03
IUPAC Namebenzyl(methanethioyloxy)carbamic acid
SMILESO=C(O)N(Cc1ccccc1)OC=S
InChIInChI=1S/C9H9NO3S/c11-9(12)10(13-7-14)6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H,11,12)
InChIKeyPVHWTZRSZVFSMS-UHFFFAOYSA-N
XLogP2.06
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.24
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze benzyl(methanethioyloxy)carbamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[acetyl(benzyl)amino] acetate
CID 131850460
benzoyloxy(benzyl)carbamic acid
CID 88793521
benzyl(bromo)carbamic acid
CID 87217964
N-benzyl-N-methoxyprop-2-enamide
CID 86239438
benzyl N-benzyl-N-[benzyl(phenylmethoxycarbonyl)amino]oxycarbamate
CID 57277230
1-benzyl-1-phenylmethoxyurea
CID 22444379
benzyl(ethenyl)carbamic acid
CID 22377754
amino(benzyl)carbamic acid
CID 18704089
benzyl(chloro)carbamic acid
CID 54007228
carbonic acid;N,N-dimethyl-1-phenylmethanamine
CID 69138278
benzyl(oxido)carbamic acid
CID 54711063
N-benzyl-N-[(Z)-prop-1-enyl]acetamide
CID 68566363

Frequently Asked Questions

What is the IUPAC name of benzyl(methanethioyloxy)carbamic acid?
The IUPAC name of benzyl(methanethioyloxy)carbamic acid (CID 91111214) is benzyl(methanethioyloxy)carbamic acid.
What is the SMILES notation for benzyl(methanethioyloxy)carbamic acid?
The canonical SMILES for benzyl(methanethioyloxy)carbamic acid is O=C(O)N(Cc1ccccc1)OC=S.
What is the InChIKey of benzyl(methanethioyloxy)carbamic acid?
The InChIKey is PVHWTZRSZVFSMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO3S/c11-9(12)10(13-7-14)6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H,11,12).
What are the key properties of benzyl(methanethioyloxy)carbamic acid?
benzyl(methanethioyloxy)carbamic acid has a molecular weight of 211.24 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl(methanethioyloxy)carbamic acid is sourced from PubChem (CID 91111214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).