benzyl N-[[4-(dimethylamino)phenyl]methylamino]carbamodithioate

C17H21N3S2 — CID 101006968

IUPACbenzyl N-[[4-(dimethylamino)phenyl]methylamino]carbamodithioate
SMILESCN(C)c1ccc(CNNC(=S)SCc2ccccc2)cc1
InChIInChI=1S/C17H21N3S2/c1-20(2)16-10-8-14(9-11-16)12-18-19-17(21)22-13-15-6-4-3-5-7-15/h3-11,18H,12-13H2,1-2H3,(H,19,21)
InChIKeySFKLIYMYOLPRNG-UHFFFAOYSA-N
MW331.51 g/mol
LogP3.57
Rot. Bonds6

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

benzyl N-[[4-(dimethylamino)phenyl]methylamino]carbamodithioate (PubChem CID 101006968) has the molecular formula C17H21N3S2 and a molecular weight of 331.51 g/mol. Its IUPAC name is benzyl N-[[4-(dimethylamino)phenyl]methylamino]carbamodithioate.

Molecular Properties

Compound Namebenzyl N-[[4-(dimethylamino)phenyl]methylamino]carbamodithioate
PubChem CID101006968
Molecular FormulaC17H21N3S2
Molecular Weight331.51 g/mol
Exact Mass331.12
IUPAC Namebenzyl N-[[4-(dimethylamino)phenyl]methylamino]carbamodithioate
SMILESCN(C)c1ccc(CNNC(=S)SCc2ccccc2)cc1
InChIInChI=1S/C17H21N3S2/c1-20(2)16-10-8-14(9-11-16)12-18-19-17(21)22-13-15-6-4-3-5-7-15/h3-11,18H,12-13H2,1-2H3,(H,19,21)
InChIKeySFKLIYMYOLPRNG-UHFFFAOYSA-N
XLogP3.57
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.51
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', '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)-[4-(dimethylamino)phenyl]methylideneamino]carbamodithioate
CID 15849756
(benzylamino)carbamodithioic acid
CID 14849350
2-(benzylamino)-3-[4-(dimethylamino)phenyl]propan-1-ol
CID 66523313
benzyl N-[(E)-[(2E)-2-(benzylsulfanylcarbothioylhydrazinylidene)ethylidene]amino]carbamodithioate
CID 139058629
benzyl N-pyrrol-1-ylcarbamodithioate
CID 102145782
(E)-2-[bis(benzylsulfanyl)methylidene]-5-[4-(dimethylamino)phenyl]-3-oxopent-4-enoic acid
CID 135005315
(2R)-N-[[4-(dimethylamino)phenyl]methyl]-2-phenylmethoxypropanamide
CID 39943771
N,N-dimethyl-4-[[[(1S)-1-phenylethyl]amino]methyl]aniline
CID 961203
(2R)-N'-[[4-(dimethylamino)phenyl]methyl]-2,4-dihydroxy-3,3-dimethylbutanehydrazide
CID 24835923
2-[2-[[4-(dimethylamino)phenyl]methylamino]phenyl]-2-methylpropanoic acid
CID 110452209
CID 69241188
CID 69241188
N-[[4-(dimethylamino)phenyl]methyl]-2-hydroxy-2-phenylacetamide
CID 110879983

Frequently Asked Questions

What is the IUPAC name of benzyl N-[[4-(dimethylamino)phenyl]methylamino]carbamodithioate?
The IUPAC name of benzyl N-[[4-(dimethylamino)phenyl]methylamino]carbamodithioate (CID 101006968) is benzyl N-[[4-(dimethylamino)phenyl]methylamino]carbamodithioate.
What is the SMILES notation for benzyl N-[[4-(dimethylamino)phenyl]methylamino]carbamodithioate?
The canonical SMILES for benzyl N-[[4-(dimethylamino)phenyl]methylamino]carbamodithioate is CN(C)c1ccc(CNNC(=S)SCc2ccccc2)cc1.
What is the InChIKey of benzyl N-[[4-(dimethylamino)phenyl]methylamino]carbamodithioate?
The InChIKey is SFKLIYMYOLPRNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3S2/c1-20(2)16-10-8-14(9-11-16)12-18-19-17(21)22-13-15-6-4-3-5-7-15/h3-11,18H,12-13H2,1-2H3,(H,19,21).
What are the key properties of benzyl N-[[4-(dimethylamino)phenyl]methylamino]carbamodithioate?
benzyl N-[[4-(dimethylamino)phenyl]methylamino]carbamodithioate has a molecular weight of 331.51 g/mol, XLogP of 3.57, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[[4-(dimethylamino)phenyl]methylamino]carbamodithioate is sourced from PubChem (CID 101006968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).