benzyl N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]carbamodithioate

C17H19N3S2 — CID 15849756

IUPACbenzyl N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]carbamodithioate
SMILESCN(C)c1ccc(/C=N/NC(=S)SCc2ccccc2)cc1
InChIInChI=1S/C17H19N3S2/c1-20(2)16-10-8-14(9-11-16)12-18-19-17(21)22-13-15-6-4-3-5-7-15/h3-12H,13H2,1-2H3,(H,19,21)/b18-12+
InChIKeyHMWUDMBGABFBSE-LDADJPATSA-N
MW329.49 g/mol
LogP3.89
Rot. Bonds5

About benzyl N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]carbamodithioate

benzyl N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]carbamodithioate (PubChem CID 15849756) has the molecular formula C17H19N3S2 and a molecular weight of 329.49 g/mol. Its IUPAC name is benzyl N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]carbamodithioate.

Molecular Properties

Compound Namebenzyl N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]carbamodithioate
PubChem CID15849756
Molecular FormulaC17H19N3S2
Molecular Weight329.49 g/mol
Exact Mass329.10
IUPAC Namebenzyl N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]carbamodithioate
SMILESCN(C)c1ccc(/C=N/NC(=S)SCc2ccccc2)cc1
InChIInChI=1S/C17H19N3S2/c1-20(2)16-10-8-14(9-11-16)12-18-19-17(21)22-13-15-6-4-3-5-7-15/h3-12H,13H2,1-2H3,(H,19,21)/b18-12+
InChIKeyHMWUDMBGABFBSE-LDADJPATSA-N
XLogP3.89
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.49
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

benzyl N-[(E)-[(2E)-2-(benzylsulfanylcarbothioylhydrazinylidene)ethylidene]amino]carbamodithioate
CID 139058629
N-benzyl-N'-[(E)-[4-(dimethylamino)phenyl]methylideneamino]propanediamide
CID 94847602
benzyl N-[[4-(dimethylamino)phenyl]methylamino]carbamodithioate
CID 101006968
benzyl N-[(E)-(2-fluorophenyl)methylideneamino]carbamodithioate
CID 6788707
benzyl N-[(E)-thiophen-2-ylmethylideneamino]carbamodithioate
CID 10017235
1-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-3-ethylthiourea
CID 7728669
benzyl N-[(E)-(1-methylindol-2-yl)methylideneamino]carbamodithioate
CID 74766088
1-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-3-[[4-(dimethylamino)phenyl]methylideneamino]urea
CID 5355984
3-[(E)-benzylideneamino]-1,1-dimethylthiourea
CID 13297422
1-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-3-phenylurea
CID 6875641
N-[[4-(dimethylamino)phenyl]methylideneamino]-4-phenylmethoxybenzamide
CID 4932922
N-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-4-phenylmethoxybenzamide
CID 6234024

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]carbamodithioate?
The IUPAC name of benzyl N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]carbamodithioate (CID 15849756) is benzyl N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]carbamodithioate.
What is the SMILES notation for benzyl N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]carbamodithioate?
The canonical SMILES for benzyl N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]carbamodithioate is CN(C)c1ccc(/C=N/NC(=S)SCc2ccccc2)cc1.
What is the InChIKey of benzyl N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]carbamodithioate?
The InChIKey is HMWUDMBGABFBSE-LDADJPATSA-N. The full InChI is InChI=1S/C17H19N3S2/c1-20(2)16-10-8-14(9-11-16)12-18-19-17(21)22-13-15-6-4-3-5-7-15/h3-12H,13H2,1-2H3,(H,19,21)/b18-12+.
What are the key properties of benzyl N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]carbamodithioate?
benzyl N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]carbamodithioate has a molecular weight of 329.49 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]carbamodithioate is sourced from PubChem (CID 15849756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).