(3-methylphenyl)methyl N-[(E)-1-phenylpentylideneamino]carbamodithioate

C20H24N2S2 — CID 139081227

IUPAC(3-methylphenyl)methyl N-[(E)-1-phenylpentylideneamino]carbamodithioate
SMILESCCCC/C(=N\NC(=S)SCc1cccc(C)c1)c1ccccc1
InChIInChI=1S/C20H24N2S2/c1-3-4-13-19(18-11-6-5-7-12-18)21-22-20(23)24-15-17-10-8-9-16(2)14-17/h5-12,14H,3-4,13,15H2,1-2H3,(H,22,23)/b21-19+
InChIKeyZIHCWRMRMOBBPB-XUTLUUPISA-N
MW356.56 g/mol
LogP5.70
Rot. Bonds7

About (3-methylphenyl)methyl N-[(E)-1-phenylpentylideneamino]carbamodithioate

(3-methylphenyl)methyl N-[(E)-1-phenylpentylideneamino]carbamodithioate (PubChem CID 139081227) has the molecular formula C20H24N2S2 and a molecular weight of 356.56 g/mol. Its IUPAC name is (3-methylphenyl)methyl N-[(E)-1-phenylpentylideneamino]carbamodithioate.

Molecular Properties

Compound Name(3-methylphenyl)methyl N-[(E)-1-phenylpentylideneamino]carbamodithioate
PubChem CID139081227
Molecular FormulaC20H24N2S2
Molecular Weight356.56 g/mol
Exact Mass356.14
IUPAC Name(3-methylphenyl)methyl N-[(E)-1-phenylpentylideneamino]carbamodithioate
SMILESCCCC/C(=N\NC(=S)SCc1cccc(C)c1)c1ccccc1
InChIInChI=1S/C20H24N2S2/c1-3-4-13-19(18-11-6-5-7-12-18)21-22-20(23)24-15-17-10-8-9-16(2)14-17/h5-12,14H,3-4,13,15H2,1-2H3,(H,22,23)/b21-19+
InChIKeyZIHCWRMRMOBBPB-XUTLUUPISA-N
XLogP5.70
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.56
LogP ≤ 55.70
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

[(Z)-1,3-diphenylpropylideneamino]thiourea
CID 44449925
{[(Methylsulfanyl)methanethioyl]amino}(1-phenylethylidene)amine
CID 5773450
5-benzhydryl-1,3,4-thiadiazole-2(3H)-thione
CID 46225813
(1E)-1-(1,1''-biphenyl-3-yl)ethan-1-one thiosemicarbazone
CID 11161535
nonyl N-[(E)-benzylideneamino]carbamodithioate
CID 12948629
5-Phenyl-3,6-dihydro-1,3,4-thiadiazine-2-thione
CID 2825779
methyl N-[(Z)-1-phenylethylideneamino]carbamodithioate
CID 5391211
3,4,4-trifluorobut-3-enyl N-(benzhydrylideneamino)carbamodithioate
CID 15346240
methyl N-(benzhydrylideneamino)carbamodithioate
CID 3445844
Benzyl 3-[(E)-benzylidene]dithiocarbazate
CID 6848772
Benzyl 3-[(E,E)-3-phenylprop-2-enylidene]dithiocarbazate
CID 9995677
Benzyl-3-(3-phenylprop-2-enylidene)dithiocarbazate
CID 73208027

Frequently Asked Questions

What is the IUPAC name of (3-methylphenyl)methyl N-[(E)-1-phenylpentylideneamino]carbamodithioate?
The IUPAC name of (3-methylphenyl)methyl N-[(E)-1-phenylpentylideneamino]carbamodithioate (CID 139081227) is (3-methylphenyl)methyl N-[(E)-1-phenylpentylideneamino]carbamodithioate.
What is the SMILES notation for (3-methylphenyl)methyl N-[(E)-1-phenylpentylideneamino]carbamodithioate?
The canonical SMILES for (3-methylphenyl)methyl N-[(E)-1-phenylpentylideneamino]carbamodithioate is CCCC/C(=N\NC(=S)SCc1cccc(C)c1)c1ccccc1.
What is the InChIKey of (3-methylphenyl)methyl N-[(E)-1-phenylpentylideneamino]carbamodithioate?
The InChIKey is ZIHCWRMRMOBBPB-XUTLUUPISA-N. The full InChI is InChI=1S/C20H24N2S2/c1-3-4-13-19(18-11-6-5-7-12-18)21-22-20(23)24-15-17-10-8-9-16(2)14-17/h5-12,14H,3-4,13,15H2,1-2H3,(H,22,23)/b21-19+.
What are the key properties of (3-methylphenyl)methyl N-[(E)-1-phenylpentylideneamino]carbamodithioate?
(3-methylphenyl)methyl N-[(E)-1-phenylpentylideneamino]carbamodithioate has a molecular weight of 356.56 g/mol, XLogP of 5.70, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylphenyl)methyl N-[(E)-1-phenylpentylideneamino]carbamodithioate is sourced from PubChem (CID 139081227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).