2-[1-benzyl-5-[(E)-(carbamothioylhydrazinylidene)methyl]imidazol-2-yl]sulfanylacetic acid

C14H15N5O2S2 — CID 177404071

IUPAC2-[1-benzyl-5-[(E)-(carbamothioylhydrazinylidene)methyl]imidazol-2-yl]sulfanylacetic acid
SMILESNC(=S)N/N=C/c1cnc(SCC(=O)O)n1Cc1ccccc1
InChIInChI=1S/C14H15N5O2S2/c15-13(22)18-17-7-11-6-16-14(23-9-12(20)21)19(11)8-10-4-2-1-3-5-10/h1-7H,8-9H2,(H,20,21)(H3,15,18,22)/b17-7+
InChIKeyGNQKMGBTLWLWTP-REZTVBANSA-N
MW349.44 g/mol
LogP1.28
Rot. Bonds7

About 2-[1-benzyl-5-[(E)-(carbamothioylhydrazinylidene)methyl]imidazol-2-yl]sulfanylacetic acid

2-[1-benzyl-5-[(E)-(carbamothioylhydrazinylidene)methyl]imidazol-2-yl]sulfanylacetic acid (PubChem CID 177404071) has the molecular formula C14H15N5O2S2 and a molecular weight of 349.44 g/mol. Its IUPAC name is 2-[1-benzyl-5-[(E)-(carbamothioylhydrazinylidene)methyl]imidazol-2-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[1-benzyl-5-[(E)-(carbamothioylhydrazinylidene)methyl]imidazol-2-yl]sulfanylacetic acid
PubChem CID177404071
Molecular FormulaC14H15N5O2S2
Molecular Weight349.44 g/mol
Exact Mass349.07
IUPAC Name2-[1-benzyl-5-[(E)-(carbamothioylhydrazinylidene)methyl]imidazol-2-yl]sulfanylacetic acid
SMILESNC(=S)N/N=C/c1cnc(SCC(=O)O)n1Cc1ccccc1
InChIInChI=1S/C14H15N5O2S2/c15-13(22)18-17-7-11-6-16-14(23-9-12(20)21)19(11)8-10-4-2-1-3-5-10/h1-7H,8-9H2,(H,20,21)(H3,15,18,22)/b17-7+
InChIKeyGNQKMGBTLWLWTP-REZTVBANSA-N
XLogP1.28
TPSA105.53 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.44
LogP ≤ 51.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

[(Z)-(1-benzylbenzimidazol-2-yl)methylideneamino]thiourea
CID 5404540
[(1-benzylimidazol-2-yl)methylideneamino]thiourea
CID 3034624
2-[(4-benzyl-5-heptyl-1,2,4-triazol-3-yl)sulfanyl]acetic acid
CID 2219924
[(2-nitro-3-propylimidazol-4-yl)methylideneamino]thiourea
CID 54510397
2-(1-benzyltetrazol-5-yl)sulfanylacetic acid
CID 10800661
[(1-phenylpyrrol-2-yl)methylideneamino]thiourea
CID 957187
2-[[4-benzyl-5-(naphthalen-1-yloxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 1153808
2-[[5-(2-phenylethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 53263246
2-[1-[(4-chlorophenyl)methyl]-5-propan-2-ylimidazol-2-yl]sulfanylacetic acid
CID 64865702
2-[5-ethyl-1-[(4-methylphenyl)methyl]imidazol-2-yl]sulfanylacetic acid
CID 81337462
2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-[(4-fluorophenyl)methylideneamino]acetamide
CID 1414560
2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-[(E)-(4-bromophenyl)methylideneamino]acetamide
CID 5344448

Frequently Asked Questions

What is the IUPAC name of 2-[1-benzyl-5-[(E)-(carbamothioylhydrazinylidene)methyl]imidazol-2-yl]sulfanylacetic acid?
The IUPAC name of 2-[1-benzyl-5-[(E)-(carbamothioylhydrazinylidene)methyl]imidazol-2-yl]sulfanylacetic acid (CID 177404071) is 2-[1-benzyl-5-[(E)-(carbamothioylhydrazinylidene)methyl]imidazol-2-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[1-benzyl-5-[(E)-(carbamothioylhydrazinylidene)methyl]imidazol-2-yl]sulfanylacetic acid?
The canonical SMILES for 2-[1-benzyl-5-[(E)-(carbamothioylhydrazinylidene)methyl]imidazol-2-yl]sulfanylacetic acid is NC(=S)N/N=C/c1cnc(SCC(=O)O)n1Cc1ccccc1.
What is the InChIKey of 2-[1-benzyl-5-[(E)-(carbamothioylhydrazinylidene)methyl]imidazol-2-yl]sulfanylacetic acid?
The InChIKey is GNQKMGBTLWLWTP-REZTVBANSA-N. The full InChI is InChI=1S/C14H15N5O2S2/c15-13(22)18-17-7-11-6-16-14(23-9-12(20)21)19(11)8-10-4-2-1-3-5-10/h1-7H,8-9H2,(H,20,21)(H3,15,18,22)/b17-7+.
What are the key properties of 2-[1-benzyl-5-[(E)-(carbamothioylhydrazinylidene)methyl]imidazol-2-yl]sulfanylacetic acid?
2-[1-benzyl-5-[(E)-(carbamothioylhydrazinylidene)methyl]imidazol-2-yl]sulfanylacetic acid has a molecular weight of 349.44 g/mol, XLogP of 1.28, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-benzyl-5-[(E)-(carbamothioylhydrazinylidene)methyl]imidazol-2-yl]sulfanylacetic acid is sourced from PubChem (CID 177404071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).