benzyl N-[(E)-(1-methylindol-2-yl)methylideneamino]carbamodithioate

C18H17N3S2 — CID 74766088

IUPACbenzyl N-[(E)-(1-methylindol-2-yl)methylideneamino]carbamodithioate
SMILESCn1c(/C=N/NC(=S)SCc2ccccc2)cc2ccccc21
InChIInChI=1S/C18H17N3S2/c1-21-16(11-15-9-5-6-10-17(15)21)12-19-20-18(22)23-13-14-7-3-2-4-8-14/h2-12H,13H2,1H3,(H,20,22)/b19-12+
InChIKeyREXKRGBLVXXDNJ-XDHOZWIPSA-N
MW339.49 g/mol
LogP4.32
Rot. Bonds4

About benzyl N-[(E)-(1-methylindol-2-yl)methylideneamino]carbamodithioate

benzyl N-[(E)-(1-methylindol-2-yl)methylideneamino]carbamodithioate (PubChem CID 74766088) has the molecular formula C18H17N3S2 and a molecular weight of 339.49 g/mol. Its IUPAC name is benzyl N-[(E)-(1-methylindol-2-yl)methylideneamino]carbamodithioate.

Molecular Properties

Compound Namebenzyl N-[(E)-(1-methylindol-2-yl)methylideneamino]carbamodithioate
PubChem CID74766088
Molecular FormulaC18H17N3S2
Molecular Weight339.49 g/mol
Exact Mass339.09
IUPAC Namebenzyl N-[(E)-(1-methylindol-2-yl)methylideneamino]carbamodithioate
SMILESCn1c(/C=N/NC(=S)SCc2ccccc2)cc2ccccc21
InChIInChI=1S/C18H17N3S2/c1-21-16(11-15-9-5-6-10-17(15)21)12-19-20-18(22)23-13-14-7-3-2-4-8-14/h2-12H,13H2,1H3,(H,20,22)/b19-12+
InChIKeyREXKRGBLVXXDNJ-XDHOZWIPSA-N
XLogP4.32
TPSA29.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.49
LogP ≤ 54.32
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
benzyl N-[(E)-thiophen-2-ylmethylideneamino]carbamodithioate
CID 10017235
benzyl N-[(E)-(2-fluorophenyl)methylideneamino]carbamodithioate
CID 6788707
benzyl N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]carbamodithioate
CID 15849756
benzyl N-[(E)-1H-indol-7-ylmethylideneamino]carbamodithioate
CID 177421605
[(Z)-(1-ethylindol-2-yl)methylideneamino]thiourea
CID 5380681
2,6-dichloro-N-[(E)-(1-methylindol-2-yl)methylideneamino]aniline
CID 154926282
1-methyl-N-[(E)-(4-phenylmethoxyphenyl)methylideneamino]indole-2-carboxamide
CID 110526774
2-[(1-methylindol-2-yl)methylidene]propanedioic acid
CID 170895345
benzyl N-[(Z)-(7-hydroxy-5-methoxy-2-methyl-4-oxochromen-6-yl)methylideneamino]carbamodithioate
CID 163196715
benzyl N-pyrrol-1-ylcarbamodithioate
CID 102145782
N-[(E)-[4-[benzyl(ethyl)amino]phenyl]methylideneamino]-1-methylindole-2-carboxamide
CID 110526717

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(E)-(1-methylindol-2-yl)methylideneamino]carbamodithioate?
The IUPAC name of benzyl N-[(E)-(1-methylindol-2-yl)methylideneamino]carbamodithioate (CID 74766088) is benzyl N-[(E)-(1-methylindol-2-yl)methylideneamino]carbamodithioate.
What is the SMILES notation for benzyl N-[(E)-(1-methylindol-2-yl)methylideneamino]carbamodithioate?
The canonical SMILES for benzyl N-[(E)-(1-methylindol-2-yl)methylideneamino]carbamodithioate is Cn1c(/C=N/NC(=S)SCc2ccccc2)cc2ccccc21.
What is the InChIKey of benzyl N-[(E)-(1-methylindol-2-yl)methylideneamino]carbamodithioate?
The InChIKey is REXKRGBLVXXDNJ-XDHOZWIPSA-N. The full InChI is InChI=1S/C18H17N3S2/c1-21-16(11-15-9-5-6-10-17(15)21)12-19-20-18(22)23-13-14-7-3-2-4-8-14/h2-12H,13H2,1H3,(H,20,22)/b19-12+.
What are the key properties of benzyl N-[(E)-(1-methylindol-2-yl)methylideneamino]carbamodithioate?
benzyl N-[(E)-(1-methylindol-2-yl)methylideneamino]carbamodithioate has a molecular weight of 339.49 g/mol, XLogP of 4.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(E)-(1-methylindol-2-yl)methylideneamino]carbamodithioate is sourced from PubChem (CID 74766088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).