N-[(3-carbamothioylphenyl)methyl]-2-methoxybenzamide

C16H16N2O2S — CID 62311612

IUPACN-[(3-carbamothioylphenyl)methyl]-2-methoxybenzamide
SMILESCOc1ccccc1C(=O)NCc1cccc(C(N)=S)c1
InChIInChI=1S/C16H16N2O2S/c1-20-14-8-3-2-7-13(14)16(19)18-10-11-5-4-6-12(9-11)15(17)21/h2-9H,10H2,1H3,(H2,17,21)(H,18,19)
InChIKeyBGQGKVRUIHDJCP-UHFFFAOYSA-N
MW300.38 g/mol
LogP2.26
Rot. Bonds5

About N-[(3-carbamothioylphenyl)methyl]-2-methoxybenzamide

N-[(3-carbamothioylphenyl)methyl]-2-methoxybenzamide (PubChem CID 62311612) has the molecular formula C16H16N2O2S and a molecular weight of 300.38 g/mol. Its IUPAC name is N-[(3-carbamothioylphenyl)methyl]-2-methoxybenzamide.

Molecular Properties

Compound NameN-[(3-carbamothioylphenyl)methyl]-2-methoxybenzamide
PubChem CID62311612
Molecular FormulaC16H16N2O2S
Molecular Weight300.38 g/mol
Exact Mass300.09
IUPAC NameN-[(3-carbamothioylphenyl)methyl]-2-methoxybenzamide
SMILESCOc1ccccc1C(=O)NCc1cccc(C(N)=S)c1
InChIInChI=1S/C16H16N2O2S/c1-20-14-8-3-2-7-13(14)16(19)18-10-11-5-4-6-12(9-11)15(17)21/h2-9H,10H2,1H3,(H2,17,21)(H,18,19)
InChIKeyBGQGKVRUIHDJCP-UHFFFAOYSA-N
XLogP2.26
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-carbamothioylphenyl)methyl]-2-fluoro-3-methylbenzamide
CID 81481451
N-[(3-carbamothioylphenyl)methyl]-2,5-dichlorobenzamide
CID 62311605
N-[(3-carbamoylphenyl)methyl]-2-(difluoromethoxy)benzamide
CID 32637415
3-[[(2,6-dimethoxybenzoyl)amino]methyl]benzoic acid
CID 108767636
N-[(3-carbamothioylphenyl)methyl]-2-chlorofuran-3-carboxamide
CID 106684933
(3-fluorophenyl)methanamine;N-[(3-fluorophenyl)methyl]-2-methoxybenzamide;2-methoxybenzoyl chloride
CID 167669044
N-[(3,4-dimethoxyphenyl)methyl]-2-ethoxybenzamide
CID 17070136
3-(aminomethyl)-N-[(3,4-dimethoxyphenyl)methyl]benzamide
CID 82545918
1-[(3-carbamothioylphenyl)methyl]-3-ethylurea
CID 62311819
N-[[3-(dimethylcarbamoyl)phenyl]methyl]-2-ethoxybenzamide
CID 46415447
N-benzyl-2-[(2-methoxybenzoyl)carbamothioylamino]benzamide
CID 4930662
2-bromo-N-[(3-carbamothioylphenyl)methyl]-4-chlorobenzamide
CID 107987788

Frequently Asked Questions

What is the IUPAC name of N-[(3-carbamothioylphenyl)methyl]-2-methoxybenzamide?
The IUPAC name of N-[(3-carbamothioylphenyl)methyl]-2-methoxybenzamide (CID 62311612) is N-[(3-carbamothioylphenyl)methyl]-2-methoxybenzamide.
What is the SMILES notation for N-[(3-carbamothioylphenyl)methyl]-2-methoxybenzamide?
The canonical SMILES for N-[(3-carbamothioylphenyl)methyl]-2-methoxybenzamide is COc1ccccc1C(=O)NCc1cccc(C(N)=S)c1.
What is the InChIKey of N-[(3-carbamothioylphenyl)methyl]-2-methoxybenzamide?
The InChIKey is BGQGKVRUIHDJCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2S/c1-20-14-8-3-2-7-13(14)16(19)18-10-11-5-4-6-12(9-11)15(17)21/h2-9H,10H2,1H3,(H2,17,21)(H,18,19).
What are the key properties of N-[(3-carbamothioylphenyl)methyl]-2-methoxybenzamide?
N-[(3-carbamothioylphenyl)methyl]-2-methoxybenzamide has a molecular weight of 300.38 g/mol, XLogP of 2.26, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-carbamothioylphenyl)methyl]-2-methoxybenzamide is sourced from PubChem (CID 62311612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).