2-benzylsulfanyl-N-[(E)-1H-pyrrol-2-ylmethylideneamino]acetamide

C14H15N3OS — CID 135645780

IUPAC2-benzylsulfanyl-N-[(E)-1H-pyrrol-2-ylmethylideneamino]acetamide
SMILESO=C(CSCc1ccccc1)N/N=C/c1ccc[nH]1
InChIInChI=1S/C14H15N3OS/c18-14(17-16-9-13-7-4-8-15-13)11-19-10-12-5-2-1-3-6-12/h1-9,15H,10-11H2,(H,17,18)/b16-9+
InChIKeyVMHKXYDIMSNGLQ-CXUHLZMHSA-N
MW273.36 g/mol
LogP2.40
Rot. Bonds6

About 2-benzylsulfanyl-N-[(E)-1H-pyrrol-2-ylmethylideneamino]acetamide

2-benzylsulfanyl-N-[(E)-1H-pyrrol-2-ylmethylideneamino]acetamide (PubChem CID 135645780) has the molecular formula C14H15N3OS and a molecular weight of 273.36 g/mol. Its IUPAC name is 2-benzylsulfanyl-N-[(E)-1H-pyrrol-2-ylmethylideneamino]acetamide.

Molecular Properties

Compound Name2-benzylsulfanyl-N-[(E)-1H-pyrrol-2-ylmethylideneamino]acetamide
PubChem CID135645780
Molecular FormulaC14H15N3OS
Molecular Weight273.36 g/mol
Exact Mass273.09
IUPAC Name2-benzylsulfanyl-N-[(E)-1H-pyrrol-2-ylmethylideneamino]acetamide
SMILESO=C(CSCc1ccccc1)N/N=C/c1ccc[nH]1
InChIInChI=1S/C14H15N3OS/c18-14(17-16-9-13-7-4-8-15-13)11-19-10-12-5-2-1-3-6-12/h1-9,15H,10-11H2,(H,17,18)/b16-9+
InChIKeyVMHKXYDIMSNGLQ-CXUHLZMHSA-N
XLogP2.40
TPSA57.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.36
LogP ≤ 52.40
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'}

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Related Compounds

N-[(E)-1H-pyrrol-2-ylmethylideneamino]-N'-[(Z)-1H-pyrrol-2-ylmethylideneamino]butanediamide
CID 136826339
2-anilino-N-[(E)-1H-pyrrol-2-ylmethylideneamino]acetamide
CID 135641150
benzyl N-[(E)-1H-pyrrol-2-ylmethylideneamino]carbamate
CID 135770392
2-[4-[[(2-benzylsulfanylacetyl)hydrazinylidene]methyl]phenoxy]acetamide
CID 1354200
N-(1H-pyrrol-2-ylmethylideneamino)pentanamide
CID 4048770
N-[(E)-1H-pyrrol-2-ylmethylideneamino]hexanamide
CID 135716593
N-(1H-pyrrol-2-ylmethylideneamino)decanamide
CID 4196902
2-(4-methoxyphenyl)-N-(1H-pyrrol-2-ylmethylideneamino)acetamide
CID 969187
2-benzylsulfanyl-N-(2-iodophenyl)acetamide
CID 4779995
2-(benzotriazol-1-yl)-N-[(E)-1H-pyrrol-2-ylmethylideneamino]acetamide
CID 155807833
2-(2-methoxyphenoxy)-N-(1H-pyrrol-2-ylmethylideneamino)acetamide
CID 922208
methyl N-[(E)-1H-pyrrol-2-ylmethylideneamino]carbamate
CID 135644237

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-N-[(E)-1H-pyrrol-2-ylmethylideneamino]acetamide?
The IUPAC name of 2-benzylsulfanyl-N-[(E)-1H-pyrrol-2-ylmethylideneamino]acetamide (CID 135645780) is 2-benzylsulfanyl-N-[(E)-1H-pyrrol-2-ylmethylideneamino]acetamide.
What is the SMILES notation for 2-benzylsulfanyl-N-[(E)-1H-pyrrol-2-ylmethylideneamino]acetamide?
The canonical SMILES for 2-benzylsulfanyl-N-[(E)-1H-pyrrol-2-ylmethylideneamino]acetamide is O=C(CSCc1ccccc1)N/N=C/c1ccc[nH]1.
What is the InChIKey of 2-benzylsulfanyl-N-[(E)-1H-pyrrol-2-ylmethylideneamino]acetamide?
The InChIKey is VMHKXYDIMSNGLQ-CXUHLZMHSA-N. The full InChI is InChI=1S/C14H15N3OS/c18-14(17-16-9-13-7-4-8-15-13)11-19-10-12-5-2-1-3-6-12/h1-9,15H,10-11H2,(H,17,18)/b16-9+.
What are the key properties of 2-benzylsulfanyl-N-[(E)-1H-pyrrol-2-ylmethylideneamino]acetamide?
2-benzylsulfanyl-N-[(E)-1H-pyrrol-2-ylmethylideneamino]acetamide has a molecular weight of 273.36 g/mol, XLogP of 2.40, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-N-[(E)-1H-pyrrol-2-ylmethylideneamino]acetamide is sourced from PubChem (CID 135645780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).