(4-chlorophenyl)methyl N-benzylcarbamodithioate

C15H14ClNS2 — CID 3032777

IUPAC(4-chlorophenyl)methyl N-benzylcarbamodithioate
SMILESS=C(NCc1ccccc1)SCc1ccc(Cl)cc1
InChIInChI=1S/C15H14ClNS2/c16-14-8-6-13(7-9-14)11-19-15(18)17-10-12-4-2-1-3-5-12/h1-9H,10-11H2,(H,17,18)
InChIKeyYTDNLHCEIYRLJE-UHFFFAOYSA-N
MW307.87 g/mol
LogP4.65
Rot. Bonds4

About (4-chlorophenyl)methyl N-benzylcarbamodithioate

(4-chlorophenyl)methyl N-benzylcarbamodithioate (PubChem CID 3032777) has the molecular formula C15H14ClNS2 and a molecular weight of 307.87 g/mol. Its IUPAC name is (4-chlorophenyl)methyl N-benzylcarbamodithioate.

Molecular Properties

Compound Name(4-chlorophenyl)methyl N-benzylcarbamodithioate
PubChem CID3032777
Molecular FormulaC15H14ClNS2
Molecular Weight307.87 g/mol
Exact Mass307.03
IUPAC Name(4-chlorophenyl)methyl N-benzylcarbamodithioate
SMILESS=C(NCc1ccccc1)SCc1ccc(Cl)cc1
InChIInChI=1S/C15H14ClNS2/c16-14-8-6-13(7-9-14)11-19-15(18)17-10-12-4-2-1-3-5-12/h1-9H,10-11H2,(H,17,18)
InChIKeyYTDNLHCEIYRLJE-UHFFFAOYSA-N
XLogP4.65
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.87
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_carbam_A(1)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-(4-Chlorophenyl)-1,3-thiazole-2-thiol
CID 3720080
2-(4-Chlorophenyl)thiazolidine
CID 98271
Benzyl-(4-chloro-benzyl)-amine
CID 816344
1-Benzyl-3-(4-chlorobenzyl)thiourea
CID 5151480
Phenylmethyl N-(phenylmethyl)carbamodithioate
CID 3032381
Oxamide, N,N'-bis(p-chlorobenzyl)dithio-
CID 3033254
3-[(4-Chlorophenyl)methyl]-1,3-thiazinane-2-thione
CID 325982
2-(4-Chlorophenyl)-2-methyl-1,3-thiazolidine
CID 120798
Benzamide, p-chloro-N-isobutyl-thio-
CID 3033448
2H-1,3-Thiazine, tetrahydro-2-(p-chlorophenyl)-, hydrochloride
CID 3061412
2-(4-Chlorophenyl)-5-methyl-1,3-thiazolidine
CID 3087739
2-dimethylaminoethyl N-[(2-chlorophenyl)methyl]carbamodithioate
CID 3008033

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)methyl N-benzylcarbamodithioate?
The IUPAC name of (4-chlorophenyl)methyl N-benzylcarbamodithioate (CID 3032777) is (4-chlorophenyl)methyl N-benzylcarbamodithioate.
What is the SMILES notation for (4-chlorophenyl)methyl N-benzylcarbamodithioate?
The canonical SMILES for (4-chlorophenyl)methyl N-benzylcarbamodithioate is S=C(NCc1ccccc1)SCc1ccc(Cl)cc1.
What is the InChIKey of (4-chlorophenyl)methyl N-benzylcarbamodithioate?
The InChIKey is YTDNLHCEIYRLJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClNS2/c16-14-8-6-13(7-9-14)11-19-15(18)17-10-12-4-2-1-3-5-12/h1-9H,10-11H2,(H,17,18).
What are the key properties of (4-chlorophenyl)methyl N-benzylcarbamodithioate?
(4-chlorophenyl)methyl N-benzylcarbamodithioate has a molecular weight of 307.87 g/mol, XLogP of 4.65, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)methyl N-benzylcarbamodithioate is sourced from PubChem (CID 3032777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).