benzyl N-[(E)-thiophen-2-ylmethylideneamino]carbamodithioate

C13H12N2S3 — CID 10017235

IUPACbenzyl N-[(E)-thiophen-2-ylmethylideneamino]carbamodithioate
SMILESS=C(N/N=C/c1cccs1)SCc1ccccc1
InChIInChI=1S/C13H12N2S3/c16-13(15-14-9-12-7-4-8-17-12)18-10-11-5-2-1-3-6-11/h1-9H,10H2,(H,15,16)/b14-9+
InChIKeyUGADSIVVHNSACB-NTEUORMPSA-N
MW292.45 g/mol
LogP3.89
Rot. Bonds4

About benzyl N-[(E)-thiophen-2-ylmethylideneamino]carbamodithioate

benzyl N-[(E)-thiophen-2-ylmethylideneamino]carbamodithioate (PubChem CID 10017235) has the molecular formula C13H12N2S3 and a molecular weight of 292.45 g/mol. Its IUPAC name is benzyl N-[(E)-thiophen-2-ylmethylideneamino]carbamodithioate.

Molecular Properties

Compound Namebenzyl N-[(E)-thiophen-2-ylmethylideneamino]carbamodithioate
PubChem CID10017235
Molecular FormulaC13H12N2S3
Molecular Weight292.45 g/mol
Exact Mass292.02
IUPAC Namebenzyl N-[(E)-thiophen-2-ylmethylideneamino]carbamodithioate
SMILESS=C(N/N=C/c1cccs1)SCc1ccccc1
InChIInChI=1S/C13H12N2S3/c16-13(15-14-9-12-7-4-8-17-12)18-10-11-5-2-1-3-6-11/h1-9H,10H2,(H,15,16)/b14-9+
InChIKeyUGADSIVVHNSACB-NTEUORMPSA-N
XLogP3.89
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.45
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
benzyl N-[(E)-(2-fluorophenyl)methylideneamino]carbamodithioate
CID 6788707
1-benzyl-1-methyl-3-[(Z)-thiophen-2-ylmethylideneamino]thiourea
CID 11666432
3-phenyl-N-[(Z)-thiophen-2-ylmethylideneamino]propanamide
CID 5414238
benzyl N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]carbamodithioate
CID 15849756
benzyl N-[(E)-(1-methylindol-2-yl)methylideneamino]carbamodithioate
CID 74766088
1-methyl-1-phenyl-3-[(Z)-thiophen-2-ylmethylideneamino]thiourea
CID 11566945
benzyl N-[(E)-1H-indol-7-ylmethylideneamino]carbamodithioate
CID 177421605
1-[(4-fluorophenyl)methyl]-3-[(Z)-thiophen-2-ylmethylideneamino]thiourea
CID 8870189
N-[(E)-thiophen-2-ylmethylideneamino]carbamate
CID 23220005
2,2,2-trichloro-N-[(E)-thiophen-2-ylmethylideneamino]acetamide
CID 11000179
4-benzyl-N-[(Z)-thiophen-2-ylmethylideneamino]piperidine-1-carbothioamide;(1Z,5Z)-cycloocta-1,5-diene;ruthenium(2+);dichloride
CID 15965427

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(E)-thiophen-2-ylmethylideneamino]carbamodithioate?
The IUPAC name of benzyl N-[(E)-thiophen-2-ylmethylideneamino]carbamodithioate (CID 10017235) is benzyl N-[(E)-thiophen-2-ylmethylideneamino]carbamodithioate.
What is the SMILES notation for benzyl N-[(E)-thiophen-2-ylmethylideneamino]carbamodithioate?
The canonical SMILES for benzyl N-[(E)-thiophen-2-ylmethylideneamino]carbamodithioate is S=C(N/N=C/c1cccs1)SCc1ccccc1.
What is the InChIKey of benzyl N-[(E)-thiophen-2-ylmethylideneamino]carbamodithioate?
The InChIKey is UGADSIVVHNSACB-NTEUORMPSA-N. The full InChI is InChI=1S/C13H12N2S3/c16-13(15-14-9-12-7-4-8-17-12)18-10-11-5-2-1-3-6-11/h1-9H,10H2,(H,15,16)/b14-9+.
What are the key properties of benzyl N-[(E)-thiophen-2-ylmethylideneamino]carbamodithioate?
benzyl N-[(E)-thiophen-2-ylmethylideneamino]carbamodithioate has a molecular weight of 292.45 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(E)-thiophen-2-ylmethylideneamino]carbamodithioate is sourced from PubChem (CID 10017235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).