(2-chloro-4-nitrophenyl)methyl N'-aminocarbamimidothioate

C8H9ClN4O2S — CID 77060645

IUPAC(2-chloro-4-nitrophenyl)methyl N'-aminocarbamimidothioate
SMILESNN=C(N)SCc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C8H9ClN4O2S/c9-7-3-6(13(14)15)2-1-5(7)4-16-8(10)12-11/h1-3H,4,11H2,(H2,10,12)
InChIKeyQAEFXCSWUVBHBN-UHFFFAOYSA-N
MW260.71 g/mol
LogP1.67
Rot. Bonds3

About (2-chloro-4-nitrophenyl)methyl N'-aminocarbamimidothioate

(2-chloro-4-nitrophenyl)methyl N'-aminocarbamimidothioate (PubChem CID 77060645) has the molecular formula C8H9ClN4O2S and a molecular weight of 260.71 g/mol. Its IUPAC name is (2-chloro-4-nitrophenyl)methyl N'-aminocarbamimidothioate.

Molecular Properties

Compound Name(2-chloro-4-nitrophenyl)methyl N'-aminocarbamimidothioate
PubChem CID77060645
Molecular FormulaC8H9ClN4O2S
Molecular Weight260.71 g/mol
Exact Mass260.01
IUPAC Name(2-chloro-4-nitrophenyl)methyl N'-aminocarbamimidothioate
SMILESNN=C(N)SCc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C8H9ClN4O2S/c9-7-3-6(13(14)15)2-1-5(7)4-16-8(10)12-11/h1-3H,4,11H2,(H2,10,12)
InChIKeyQAEFXCSWUVBHBN-UHFFFAOYSA-N
XLogP1.67
TPSA107.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.71
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'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

(2-chlorophenyl)methyl N'-aminocarbamimidothioate
CID 134100119
(2-fluoro-3-nitrophenyl)methyl N'-aminocarbamimidothioate
CID 107353670
2-(2-chloro-4-nitrophenyl)ethanethioic S-acid
CID 91621429
3-[(2-chloro-4-nitrophenyl)methylsulfanyl]-2-methylpropan-1-amine
CID 66226327
4-[(2-chloro-4-nitrophenyl)methylsulfanyl]butan-2-amine
CID 66234620
methyl 3-[(2-chloro-4-nitrophenyl)methylsulfanyl]-2-methylpropanoate
CID 66116241
3-[(2-chloro-4-nitrophenyl)methylsulfanyl]pyrazin-2-amine
CID 106678511
1-[(2-chloro-4-nitrophenyl)methyl]pyrrole
CID 63811596
1-[(2-chloro-4-nitrophenyl)methyl]cyclopropan-1-amine
CID 66026879
1-(2-chloro-4-nitrophenyl)-3-methylbutan-2-one
CID 63199228
2-[(2-chloro-4-nitrophenyl)methylsulfanyl]-6-methylpyrimidin-4-amine
CID 115331110
methyl 3-[(2-chloro-4-nitrophenyl)methylsulfanyl]butanoate
CID 66114403

Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-nitrophenyl)methyl N'-aminocarbamimidothioate?
The IUPAC name of (2-chloro-4-nitrophenyl)methyl N'-aminocarbamimidothioate (CID 77060645) is (2-chloro-4-nitrophenyl)methyl N'-aminocarbamimidothioate.
What is the SMILES notation for (2-chloro-4-nitrophenyl)methyl N'-aminocarbamimidothioate?
The canonical SMILES for (2-chloro-4-nitrophenyl)methyl N'-aminocarbamimidothioate is NN=C(N)SCc1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of (2-chloro-4-nitrophenyl)methyl N'-aminocarbamimidothioate?
The InChIKey is QAEFXCSWUVBHBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClN4O2S/c9-7-3-6(13(14)15)2-1-5(7)4-16-8(10)12-11/h1-3H,4,11H2,(H2,10,12).
What are the key properties of (2-chloro-4-nitrophenyl)methyl N'-aminocarbamimidothioate?
(2-chloro-4-nitrophenyl)methyl N'-aminocarbamimidothioate has a molecular weight of 260.71 g/mol, XLogP of 1.67, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4-nitrophenyl)methyl N'-aminocarbamimidothioate is sourced from PubChem (CID 77060645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).