2-chloro-4-(4-nitrophenyl)sulfanylbenzenecarboximidamide

C13H10ClN3O2S — CID 62948556

IUPAC2-chloro-4-(4-nitrophenyl)sulfanylbenzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(Sc2ccc([N+](=O)[O-])cc2)cc1Cl
InChIInChI=1S/C13H10ClN3O2S/c14-12-7-10(5-6-11(12)13(15)16)20-9-3-1-8(2-4-9)17(18)19/h1-7H,(H3,15,16)
InChIKeyACCHOHYJSAXGFX-UHFFFAOYSA-N
MW307.76 g/mol
LogP3.68
Rot. Bonds4

About 2-chloro-4-(4-nitrophenyl)sulfanylbenzenecarboximidamide

2-chloro-4-(4-nitrophenyl)sulfanylbenzenecarboximidamide (PubChem CID 62948556) has the molecular formula C13H10ClN3O2S and a molecular weight of 307.76 g/mol. Its IUPAC name is 2-chloro-4-(4-nitrophenyl)sulfanylbenzenecarboximidamide.

Molecular Properties

Compound Name2-chloro-4-(4-nitrophenyl)sulfanylbenzenecarboximidamide
PubChem CID62948556
Molecular FormulaC13H10ClN3O2S
Molecular Weight307.76 g/mol
Exact Mass307.02
IUPAC Name2-chloro-4-(4-nitrophenyl)sulfanylbenzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(Sc2ccc([N+](=O)[O-])cc2)cc1Cl
InChIInChI=1S/C13H10ClN3O2S/c14-12-7-10(5-6-11(12)13(15)16)20-9-3-1-8(2-4-9)17(18)19/h1-7H,(H3,15,16)
InChIKeyACCHOHYJSAXGFX-UHFFFAOYSA-N
XLogP3.68
TPSA93.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.76
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(3-bromophenyl)sulfanyl-2-chlorobenzenecarboximidamide
CID 55152641
2-chloro-4-(4-nitrophenyl)sulfanylbenzonitrile
CID 62948505
2-amino-5-nitrobenzenecarboximidamide
CID 23570805
3-fluoro-4-(4-nitrophenyl)sulfanylbenzenecarboximidamide
CID 43658616
1-nitro-4-(4-nitrophenyl)sulfanylbenzene
CID 14655
N'-hydroxy-2-methyl-4-(4-nitrophenyl)sulfanylbenzenecarboximidamide
CID 81273221
2-chloro-4-(3-hydroxypropylsulfanyl)benzenecarboximidamide
CID 66114956
2-(4-carbamimidoyl-3-chlorophenyl)sulfanyl-N,N-dimethylacetamide
CID 114233793
5-bromo-2-(2-chloro-4-nitrophenoxy)benzenecarboximidamide
CID 114893295
1,3-dimethyl-5-(4-nitrophenyl)sulfanylpyrazole-4-carboximidamide
CID 63753138
(6-carbamimidoylnaphthalen-2-yl) 2-chloro-4-nitrobenzoate
CID 13176915
2-chloro-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)benzenecarboximidamide
CID 62947381

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(4-nitrophenyl)sulfanylbenzenecarboximidamide?
The IUPAC name of 2-chloro-4-(4-nitrophenyl)sulfanylbenzenecarboximidamide (CID 62948556) is 2-chloro-4-(4-nitrophenyl)sulfanylbenzenecarboximidamide.
What is the SMILES notation for 2-chloro-4-(4-nitrophenyl)sulfanylbenzenecarboximidamide?
The canonical SMILES for 2-chloro-4-(4-nitrophenyl)sulfanylbenzenecarboximidamide is [H]/N=C(\N)c1ccc(Sc2ccc([N+](=O)[O-])cc2)cc1Cl.
What is the InChIKey of 2-chloro-4-(4-nitrophenyl)sulfanylbenzenecarboximidamide?
The InChIKey is ACCHOHYJSAXGFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClN3O2S/c14-12-7-10(5-6-11(12)13(15)16)20-9-3-1-8(2-4-9)17(18)19/h1-7H,(H3,15,16).
What are the key properties of 2-chloro-4-(4-nitrophenyl)sulfanylbenzenecarboximidamide?
2-chloro-4-(4-nitrophenyl)sulfanylbenzenecarboximidamide has a molecular weight of 307.76 g/mol, XLogP of 3.68, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(4-nitrophenyl)sulfanylbenzenecarboximidamide is sourced from PubChem (CID 62948556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).