benzyl-[(4-methoxyphenyl)methyl]carbamodithioic acid

C16H17NOS2 — CID 122204874

IUPACbenzyl-[(4-methoxyphenyl)methyl]carbamodithioic acid
SMILESCOc1ccc(CN(Cc2ccccc2)C(=S)S)cc1
InChIInChI=1S/C16H17NOS2/c1-18-15-9-7-14(8-10-15)12-17(16(19)20)11-13-5-3-2-4-6-13/h2-10H,11-12H2,1H3,(H,19,20)
InChIKeyYEDDORSVCOPZJN-UHFFFAOYSA-N
MW303.45 g/mol
LogP3.91
Rot. Bonds5

About benzyl-[(4-methoxyphenyl)methyl]carbamodithioic acid

benzyl-[(4-methoxyphenyl)methyl]carbamodithioic acid (PubChem CID 122204874) has the molecular formula C16H17NOS2 and a molecular weight of 303.45 g/mol. Its IUPAC name is benzyl-[(4-methoxyphenyl)methyl]carbamodithioic acid.

Molecular Properties

Compound Namebenzyl-[(4-methoxyphenyl)methyl]carbamodithioic acid
PubChem CID122204874
Molecular FormulaC16H17NOS2
Molecular Weight303.45 g/mol
Exact Mass303.08
IUPAC Namebenzyl-[(4-methoxyphenyl)methyl]carbamodithioic acid
SMILESCOc1ccc(CN(Cc2ccccc2)C(=S)S)cc1
InChIInChI=1S/C16H17NOS2/c1-18-15-9-7-14(8-10-15)12-17(16(19)20)11-13-5-3-2-4-6-13/h2-10H,11-12H2,1H3,(H,19,20)
InChIKeyYEDDORSVCOPZJN-UHFFFAOYSA-N
XLogP3.91
TPSA12.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.45
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

CID 175899509
CID 175899509
1-benzyl-3-ethyl-1-[(4-methoxyphenyl)methyl]thiourea
CID 17385327
benzyl-[[3-[[benzyl(dithiocarboxy)amino]methyl]phenyl]methyl]carbamodithioic acid
CID 102522080
benzyl(propyl)carbamodithioic acid
CID 154265529
benzyl-[2-[2-[2-[2-[benzyl(dithiocarboxy)amino]ethoxy]ethoxy]ethoxy]ethyl]carbamodithioic acid
CID 101268907
1-benzyl-1-(2-hydroxyethyl)-3-[2-(4-methoxyphenyl)ethyl]thiourea
CID 18230960
1-benzyl-1-(2-methoxyethyl)-3-[2-(4-methoxyphenyl)ethyl]thiourea
CID 18274497
1-methoxy-4-(4-phenylbutyl)benzene
CID 15647797
benzyl-[(4-methoxyphenyl)methyl]-methylidene-λ4-sulfane
CID 100953226
[4-[[benzyl-[(4-methoxyphenyl)methyl]amino]methyl]phenyl]methanamine
CID 142934531
1-methoxy-4-(6-phenylhexyl)benzene
CID 54077830
cis-(1S,3S)-N-benzyl-3-formyl-N-[(4-methoxyphenyl)methyl]-2,2-dimethylcyclopropane-1-carboxamide
CID 10736663

Frequently Asked Questions

What is the IUPAC name of benzyl-[(4-methoxyphenyl)methyl]carbamodithioic acid?
The IUPAC name of benzyl-[(4-methoxyphenyl)methyl]carbamodithioic acid (CID 122204874) is benzyl-[(4-methoxyphenyl)methyl]carbamodithioic acid.
What is the SMILES notation for benzyl-[(4-methoxyphenyl)methyl]carbamodithioic acid?
The canonical SMILES for benzyl-[(4-methoxyphenyl)methyl]carbamodithioic acid is COc1ccc(CN(Cc2ccccc2)C(=S)S)cc1.
What is the InChIKey of benzyl-[(4-methoxyphenyl)methyl]carbamodithioic acid?
The InChIKey is YEDDORSVCOPZJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NOS2/c1-18-15-9-7-14(8-10-15)12-17(16(19)20)11-13-5-3-2-4-6-13/h2-10H,11-12H2,1H3,(H,19,20).
What are the key properties of benzyl-[(4-methoxyphenyl)methyl]carbamodithioic acid?
benzyl-[(4-methoxyphenyl)methyl]carbamodithioic acid has a molecular weight of 303.45 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[(4-methoxyphenyl)methyl]carbamodithioic acid is sourced from PubChem (CID 122204874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).