S-(1H-benzimidazol-2-yl) N-(2-nitrophenyl)carbamothioate

C14H10N4O3S — CID 5056495

IUPACS-(1H-benzimidazol-2-yl) N-(2-nitrophenyl)carbamothioate
SMILESO=C(Nc1ccccc1[N+](=O)[O-])Sc1nc2ccccc2[nH]1
InChIInChI=1S/C14H10N4O3S/c19-14(17-11-7-3-4-8-12(11)18(20)21)22-13-15-9-5-1-2-6-10(9)16-13/h1-8H,(H,15,16)(H,17,19)
InChIKeyYALRJKKEOFGFPT-UHFFFAOYSA-N
MW314.33 g/mol
LogP3.80
Rot. Bonds3

About S-(1H-benzimidazol-2-yl) N-(2-nitrophenyl)carbamothioate

S-(1H-benzimidazol-2-yl) N-(2-nitrophenyl)carbamothioate (PubChem CID 5056495) has the molecular formula C14H10N4O3S and a molecular weight of 314.33 g/mol. Its IUPAC name is S-(1H-benzimidazol-2-yl) N-(2-nitrophenyl)carbamothioate.

Molecular Properties

Compound NameS-(1H-benzimidazol-2-yl) N-(2-nitrophenyl)carbamothioate
PubChem CID5056495
Molecular FormulaC14H10N4O3S
Molecular Weight314.33 g/mol
Exact Mass314.05
IUPAC NameS-(1H-benzimidazol-2-yl) N-(2-nitrophenyl)carbamothioate
SMILESO=C(Nc1ccccc1[N+](=O)[O-])Sc1nc2ccccc2[nH]1
InChIInChI=1S/C14H10N4O3S/c19-14(17-11-7-3-4-8-12(11)18(20)21)22-13-15-9-5-1-2-6-10(9)16-13/h1-8H,(H,15,16)(H,17,19)
InChIKeyYALRJKKEOFGFPT-UHFFFAOYSA-N
XLogP3.80
TPSA100.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.33
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

S-(1H-benzimidazol-2-yl) N-(3,4-dichlorophenyl)carbamothioate
CID 1219925
2-(1H-benzimidazol-2-ylsulfanyl)-N-(2-methyl-6-nitrophenyl)acetamide
CID 7756005
3-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]-N-(2-nitrophenyl)propanamide
CID 34382681
2-[(6-chloro-3-nitro-2-pyridinyl)sulfanyl]-1H-benzimidazole
CID 43260489
2-[(2-chloro-6-nitrophenyl)methylsulfanyl]-1H-benzimidazole
CID 891869
N,N'-bis(2-nitrophenyl)propanediamide
CID 3819304
(Z)-2-(1H-benzimidazol-2-ylsulfanyl)but-2-enedioic acid
CID 70436655
S-(1H-benzimidazol-2-yl) 2-(2-methylanilino)ethanethioate
CID 3068383
N-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-3-nitropyridin-4-amine
CID 110171506
(2S)-2-(1H-benzimidazol-2-ylsulfanyl)-N-(2-methoxy-4-nitrophenyl)propanamide
CID 7756147
(2S)-2-(1H-benzimidazol-2-ylsulfanyl)-N-(2-methoxy-5-nitrophenyl)propanamide
CID 2586033
4-(1H-benzimidazol-2-ylsulfanyl)-5-nitropyrimidin-2-amine
CID 4526105

Frequently Asked Questions

What is the IUPAC name of S-(1H-benzimidazol-2-yl) N-(2-nitrophenyl)carbamothioate?
The IUPAC name of S-(1H-benzimidazol-2-yl) N-(2-nitrophenyl)carbamothioate (CID 5056495) is S-(1H-benzimidazol-2-yl) N-(2-nitrophenyl)carbamothioate.
What is the SMILES notation for S-(1H-benzimidazol-2-yl) N-(2-nitrophenyl)carbamothioate?
The canonical SMILES for S-(1H-benzimidazol-2-yl) N-(2-nitrophenyl)carbamothioate is O=C(Nc1ccccc1[N+](=O)[O-])Sc1nc2ccccc2[nH]1.
What is the InChIKey of S-(1H-benzimidazol-2-yl) N-(2-nitrophenyl)carbamothioate?
The InChIKey is YALRJKKEOFGFPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N4O3S/c19-14(17-11-7-3-4-8-12(11)18(20)21)22-13-15-9-5-1-2-6-10(9)16-13/h1-8H,(H,15,16)(H,17,19).
What are the key properties of S-(1H-benzimidazol-2-yl) N-(2-nitrophenyl)carbamothioate?
S-(1H-benzimidazol-2-yl) N-(2-nitrophenyl)carbamothioate has a molecular weight of 314.33 g/mol, XLogP of 3.80, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-(1H-benzimidazol-2-yl) N-(2-nitrophenyl)carbamothioate is sourced from PubChem (CID 5056495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).