(2-benzyl-3-methylphenyl)-methylcarbamodithioic acid

C16H17NS2 — CID 154521014

IUPAC(2-benzyl-3-methylphenyl)-methylcarbamodithioic acid
SMILESCc1cccc(N(C)C(=S)S)c1Cc1ccccc1
InChIInChI=1S/C16H17NS2/c1-12-7-6-10-15(17(2)16(18)19)14(12)11-13-8-4-3-5-9-13/h3-10H,11H2,1-2H3,(H,18,19)
InChIKeyFHXMEBRQBANEGZ-UHFFFAOYSA-N
MW287.45 g/mol
LogP4.24
Rot. Bonds3

About (2-benzyl-3-methylphenyl)-methylcarbamodithioic acid

(2-benzyl-3-methylphenyl)-methylcarbamodithioic acid (PubChem CID 154521014) has the molecular formula C16H17NS2 and a molecular weight of 287.45 g/mol. Its IUPAC name is (2-benzyl-3-methylphenyl)-methylcarbamodithioic acid.

Molecular Properties

Compound Name(2-benzyl-3-methylphenyl)-methylcarbamodithioic acid
PubChem CID154521014
Molecular FormulaC16H17NS2
Molecular Weight287.45 g/mol
Exact Mass287.08
IUPAC Name(2-benzyl-3-methylphenyl)-methylcarbamodithioic acid
SMILESCc1cccc(N(C)C(=S)S)c1Cc1ccccc1
InChIInChI=1S/C16H17NS2/c1-12-7-6-10-15(17(2)16(18)19)14(12)11-13-8-4-3-5-9-13/h3-10H,11H2,1-2H3,(H,18,19)
InChIKeyFHXMEBRQBANEGZ-UHFFFAOYSA-N
XLogP4.24
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.45
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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

(2-benzyl-3-methylphenyl)phosphane
CID 54016986
2-benzyl-1-iodo-3-methylbenzene
CID 91202861
4-benzyl-3,5-dimethylpyrazole-1-carbodithioic acid
CID 132993214
2-benzyl-1-methyl-3-(2-phenylpropan-2-yl)benzene
CID 173430654
1-benzyl-2-methylbenzene;hydrochloride
CID 139328614
1,4-dibenzyl-2,5-dimethylbenzene
CID 22920047
2-[(4-fluorophenyl)methyl]-1,3-dimethylbenzene
CID 158519534
benzyl-[[3-[[benzyl(dithiocarboxy)amino]methyl]phenyl]methyl]carbamodithioic acid
CID 102522080
1-benzyl-2,2-dimethyl-1-(2-methylphenyl)hydrazine
CID 139743962
3-benzyl-2-hydroxy-4-methylbenzoic acid
CID 122423561
ethane;2-phenylethanedithioic acid
CID 144720057
4-benzyl-2,3-dimethylnaphthalen-1-ol
CID 141076529

Frequently Asked Questions

What is the IUPAC name of (2-benzyl-3-methylphenyl)-methylcarbamodithioic acid?
The IUPAC name of (2-benzyl-3-methylphenyl)-methylcarbamodithioic acid (CID 154521014) is (2-benzyl-3-methylphenyl)-methylcarbamodithioic acid.
What is the SMILES notation for (2-benzyl-3-methylphenyl)-methylcarbamodithioic acid?
The canonical SMILES for (2-benzyl-3-methylphenyl)-methylcarbamodithioic acid is Cc1cccc(N(C)C(=S)S)c1Cc1ccccc1.
What is the InChIKey of (2-benzyl-3-methylphenyl)-methylcarbamodithioic acid?
The InChIKey is FHXMEBRQBANEGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NS2/c1-12-7-6-10-15(17(2)16(18)19)14(12)11-13-8-4-3-5-9-13/h3-10H,11H2,1-2H3,(H,18,19).
What are the key properties of (2-benzyl-3-methylphenyl)-methylcarbamodithioic acid?
(2-benzyl-3-methylphenyl)-methylcarbamodithioic acid has a molecular weight of 287.45 g/mol, XLogP of 4.24, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2-benzyl-3-methylphenyl)-methylcarbamodithioic acid is sourced from PubChem (CID 154521014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).