methyl N-benzyl-N-(4-chlorophenyl)carbamodithioate

C15H14ClNS2 — CID 10968829

IUPACmethyl N-benzyl-N-(4-chlorophenyl)carbamodithioate
SMILESCSC(=S)N(Cc1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C15H14ClNS2/c1-19-15(18)17(11-12-5-3-2-4-6-12)14-9-7-13(16)8-10-14/h2-10H,11H2,1H3
InChIKeyLVHUULJCVYGGEO-UHFFFAOYSA-N
MW307.87 g/mol
LogP4.99
Rot. Bonds3

About methyl N-benzyl-N-(4-chlorophenyl)carbamodithioate

methyl N-benzyl-N-(4-chlorophenyl)carbamodithioate (PubChem CID 10968829) has the molecular formula C15H14ClNS2 and a molecular weight of 307.87 g/mol. Its IUPAC name is methyl N-benzyl-N-(4-chlorophenyl)carbamodithioate.

Molecular Properties

Compound Namemethyl N-benzyl-N-(4-chlorophenyl)carbamodithioate
PubChem CID10968829
Molecular FormulaC15H14ClNS2
Molecular Weight307.87 g/mol
Exact Mass307.03
IUPAC Namemethyl N-benzyl-N-(4-chlorophenyl)carbamodithioate
SMILESCSC(=S)N(Cc1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C15H14ClNS2/c1-19-15(18)17(11-12-5-3-2-4-6-12)14-9-7-13(16)8-10-14/h2-10H,11H2,1H3
InChIKeyLVHUULJCVYGGEO-UHFFFAOYSA-N
XLogP4.99
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.87
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-N-(4-chlorophenyl)carbamate
CID 57352330
N-benzyl-4-chloro-N-phenylbenzamide
CID 20787883
N-benzyl-2-bromo-N-(4-chlorophenyl)-2-methyl-3-oxobutanamide
CID 135072358
N-benzyl-4-chloro-N-prop-2-enylaniline
CID 11973984
N'-benzyl-N-(4-chlorophenyl)-N'-phenyloxamide
CID 108516639
2-amino-N-[(4-chlorophenyl)methyl]-N-phenylacetamide
CID 39373717
1-benzyl-3-(4-chlorophenyl)-1,3-dimethylurea
CID 102087600
1-benzyl-3-(2-chlorophenyl)-1-phenylthiourea
CID 17384143
[benzyl(methyl)carbamothioyl] N-benzyl-N-methylcarbamodithioate
CID 134917372
N-benzyl-N-[4-[2-(benzylamino)-2-oxoethyl]phenyl]-4-chlorobenzamide
CID 46045826
1-benzyl-3-(4-chlorophenyl)-1-(2-methylpropyl)thiourea
CID 3380711
3-[N-[(4-chlorophenyl)methyl]anilino]-2-methylpropanoic acid
CID 82317397

Frequently Asked Questions

What is the IUPAC name of methyl N-benzyl-N-(4-chlorophenyl)carbamodithioate?
The IUPAC name of methyl N-benzyl-N-(4-chlorophenyl)carbamodithioate (CID 10968829) is methyl N-benzyl-N-(4-chlorophenyl)carbamodithioate.
What is the SMILES notation for methyl N-benzyl-N-(4-chlorophenyl)carbamodithioate?
The canonical SMILES for methyl N-benzyl-N-(4-chlorophenyl)carbamodithioate is CSC(=S)N(Cc1ccccc1)c1ccc(Cl)cc1.
What is the InChIKey of methyl N-benzyl-N-(4-chlorophenyl)carbamodithioate?
The InChIKey is LVHUULJCVYGGEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClNS2/c1-19-15(18)17(11-12-5-3-2-4-6-12)14-9-7-13(16)8-10-14/h2-10H,11H2,1H3.
What are the key properties of methyl N-benzyl-N-(4-chlorophenyl)carbamodithioate?
methyl N-benzyl-N-(4-chlorophenyl)carbamodithioate has a molecular weight of 307.87 g/mol, XLogP of 4.99, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-benzyl-N-(4-chlorophenyl)carbamodithioate is sourced from PubChem (CID 10968829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).