benzyl N-[(E)-(2-chlorophenyl)methylideneamino]carbamodithioate

C15H13ClN2S2 — CID 74766042

IUPACbenzyl N-[(E)-(2-chlorophenyl)methylideneamino]carbamodithioate
SMILESS=C(N/N=C/c1ccccc1Cl)SCc1ccccc1
InChIInChI=1S/C15H13ClN2S2/c16-14-9-5-4-8-13(14)10-17-18-15(19)20-11-12-6-2-1-3-7-12/h1-10H,11H2,(H,18,19)/b17-10+
InChIKeyYFHRYIDJBLAIHY-LICLKQGHSA-N
MW320.87 g/mol
LogP4.48
Rot. Bonds4

About benzyl N-[(E)-(2-chlorophenyl)methylideneamino]carbamodithioate

benzyl N-[(E)-(2-chlorophenyl)methylideneamino]carbamodithioate (PubChem CID 74766042) has the molecular formula C15H13ClN2S2 and a molecular weight of 320.87 g/mol. Its IUPAC name is benzyl N-[(E)-(2-chlorophenyl)methylideneamino]carbamodithioate.

Molecular Properties

Compound Namebenzyl N-[(E)-(2-chlorophenyl)methylideneamino]carbamodithioate
PubChem CID74766042
Molecular FormulaC15H13ClN2S2
Molecular Weight320.87 g/mol
Exact Mass320.02
IUPAC Namebenzyl N-[(E)-(2-chlorophenyl)methylideneamino]carbamodithioate
SMILESS=C(N/N=C/c1ccccc1Cl)SCc1ccccc1
InChIInChI=1S/C15H13ClN2S2/c16-14-9-5-4-8-13(14)10-17-18-15(19)20-11-12-6-2-1-3-7-12/h1-10H,11H2,(H,18,19)/b17-10+
InChIKeyYFHRYIDJBLAIHY-LICLKQGHSA-N
XLogP4.48
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.87
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

Benzaldehyde, o-chloro-, 3-thiosemicarbazone
CID 6864754
5-(4-Chlorophenyl)-1,3,4-thiadiazole-2-thiol
CID 5129045
2-Chlorobenzaldehyde thiosemicarbazone
CID 700518
5-[(2-Chloro-benzylidene)-amino]-3h-[1,3,4]-thiadiazole-2-thione
CID 129373994
3-[(E)-benzylideneamino]-2-[(3-chlorophenyl)methyl]isothiourea
CID 71591151
[(Z)-(2-chlorophenyl)methylideneamino]thiourea
CID 5363476
5-[(E)-(2-chlorophenyl)methylideneamino]-3H-1,3,4-thiadiazole-2-thione
CID 15483758
Benzyl 3-[(E)-benzylidene]dithiocarbazate
CID 6848772
Benzyl N'-(2-chlorobenzylidene)hydrazinecarbodithioate
CID 168309549
benzyl N'-[(2-chloro-6-fluorophenyl)methylideneamino]carbamimidothioate
CID 3254724
benzyl N-[(2-fluorophenyl)methylideneamino]carbamodithioate
CID 3361565
benzyl N-[(Z)-(2-fluorophenyl)methylideneamino]carbamodithioate
CID 5804008

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(E)-(2-chlorophenyl)methylideneamino]carbamodithioate?
The IUPAC name of benzyl N-[(E)-(2-chlorophenyl)methylideneamino]carbamodithioate (CID 74766042) is benzyl N-[(E)-(2-chlorophenyl)methylideneamino]carbamodithioate.
What is the SMILES notation for benzyl N-[(E)-(2-chlorophenyl)methylideneamino]carbamodithioate?
The canonical SMILES for benzyl N-[(E)-(2-chlorophenyl)methylideneamino]carbamodithioate is S=C(N/N=C/c1ccccc1Cl)SCc1ccccc1.
What is the InChIKey of benzyl N-[(E)-(2-chlorophenyl)methylideneamino]carbamodithioate?
The InChIKey is YFHRYIDJBLAIHY-LICLKQGHSA-N. The full InChI is InChI=1S/C15H13ClN2S2/c16-14-9-5-4-8-13(14)10-17-18-15(19)20-11-12-6-2-1-3-7-12/h1-10H,11H2,(H,18,19)/b17-10+.
What are the key properties of benzyl N-[(E)-(2-chlorophenyl)methylideneamino]carbamodithioate?
benzyl N-[(E)-(2-chlorophenyl)methylideneamino]carbamodithioate has a molecular weight of 320.87 g/mol, XLogP of 4.48, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(E)-(2-chlorophenyl)methylideneamino]carbamodithioate is sourced from PubChem (CID 74766042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).