benzyl N-[(E)-1H-indol-7-ylmethylideneamino]carbamodithioate

C17H15N3S2 — CID 177421605

IUPACbenzyl N-[(E)-1H-indol-7-ylmethylideneamino]carbamodithioate
SMILESS=C(N/N=C/c1cccc2cc[nH]c12)SCc1ccccc1
InChIInChI=1S/C17H15N3S2/c21-17(22-12-13-5-2-1-3-6-13)20-19-11-15-8-4-7-14-9-10-18-16(14)15/h1-11,18H,12H2,(H,20,21)/b19-11+
InChIKeyUOABWJJQOZBQNZ-YBFXNURJSA-N
MW325.46 g/mol
LogP4.31
Rot. Bonds4

About benzyl N-[(E)-1H-indol-7-ylmethylideneamino]carbamodithioate

benzyl N-[(E)-1H-indol-7-ylmethylideneamino]carbamodithioate (PubChem CID 177421605) has the molecular formula C17H15N3S2 and a molecular weight of 325.46 g/mol. Its IUPAC name is benzyl N-[(E)-1H-indol-7-ylmethylideneamino]carbamodithioate.

Molecular Properties

Compound Namebenzyl N-[(E)-1H-indol-7-ylmethylideneamino]carbamodithioate
PubChem CID177421605
Molecular FormulaC17H15N3S2
Molecular Weight325.46 g/mol
Exact Mass325.07
IUPAC Namebenzyl N-[(E)-1H-indol-7-ylmethylideneamino]carbamodithioate
SMILESS=C(N/N=C/c1cccc2cc[nH]c12)SCc1ccccc1
InChIInChI=1S/C17H15N3S2/c21-17(22-12-13-5-2-1-3-6-13)20-19-11-15-8-4-7-14-9-10-18-16(14)15/h1-11,18H,12H2,(H,20,21)/b19-11+
InChIKeyUOABWJJQOZBQNZ-YBFXNURJSA-N
XLogP4.31
TPSA40.18 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.46
LogP ≤ 54.31
H-Bond Donors ≤ 52
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

benzyl N-[(E)-(2-fluorophenyl)methylideneamino]carbamodithioate
CID 6788707
benzyl N-[(E)-[(2E)-2-(benzylsulfanylcarbothioylhydrazinylidene)ethylidene]amino]carbamodithioate
CID 139058629
benzyl N-[(E)-thiophen-2-ylmethylideneamino]carbamodithioate
CID 10017235
benzyl N-[(E)-(1-methylindol-2-yl)methylideneamino]carbamodithioate
CID 74766088
N-[(E)-1H-indol-7-ylmethylideneamino]-4-[4-[[(E)-1H-indol-7-ylmethylideneamino]carbamoyl]phenyl]benzamide
CID 89119499
benzyl N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]carbamodithioate
CID 15849756
1,3-bis(naphthalen-1-ylmethylideneamino)thiourea
CID 5196948
N-[(E)-naphthalen-1-ylmethylideneamino]benzenecarbothioamide
CID 177496026
N-[(Z)-naphthalen-1-ylmethylideneamino]-2-phenylacetamide
CID 5407611
1-[(Z)-naphthalen-1-ylmethylideneamino]-3-phenylthiourea
CID 5417284
1-(1H-indol-7-yl)-N-(2-methylphenyl)methanimine
CID 91580370
(1,3-dioxoisoindol-2-yl)methyl N-[(E)-(2-hydroxyphenyl)methylideneamino]carbamodithioate
CID 135572066

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(E)-1H-indol-7-ylmethylideneamino]carbamodithioate?
The IUPAC name of benzyl N-[(E)-1H-indol-7-ylmethylideneamino]carbamodithioate (CID 177421605) is benzyl N-[(E)-1H-indol-7-ylmethylideneamino]carbamodithioate.
What is the SMILES notation for benzyl N-[(E)-1H-indol-7-ylmethylideneamino]carbamodithioate?
The canonical SMILES for benzyl N-[(E)-1H-indol-7-ylmethylideneamino]carbamodithioate is S=C(N/N=C/c1cccc2cc[nH]c12)SCc1ccccc1.
What is the InChIKey of benzyl N-[(E)-1H-indol-7-ylmethylideneamino]carbamodithioate?
The InChIKey is UOABWJJQOZBQNZ-YBFXNURJSA-N. The full InChI is InChI=1S/C17H15N3S2/c21-17(22-12-13-5-2-1-3-6-13)20-19-11-15-8-4-7-14-9-10-18-16(14)15/h1-11,18H,12H2,(H,20,21)/b19-11+.
What are the key properties of benzyl N-[(E)-1H-indol-7-ylmethylideneamino]carbamodithioate?
benzyl N-[(E)-1H-indol-7-ylmethylideneamino]carbamodithioate has a molecular weight of 325.46 g/mol, XLogP of 4.31, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(E)-1H-indol-7-ylmethylideneamino]carbamodithioate is sourced from PubChem (CID 177421605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).