(2-nitrophenyl)methyl N-(diaminomethylidene)carbamimidothioate

C9H11N5O2S — CID 83082525

IUPAC(2-nitrophenyl)methyl N-(diaminomethylidene)carbamimidothioate
SMILES[H]/N=C(\N=C(N)N)SCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C9H11N5O2S/c10-8(11)13-9(12)17-5-6-3-1-2-4-7(6)14(15)16/h1-4H,5H2,(H5,10,11,12,13)
InChIKeyAHOKZHLAZBKLIS-UHFFFAOYSA-N
MW253.29 g/mol
LogP1.04
Rot. Bonds3

About (2-nitrophenyl)methyl N-(diaminomethylidene)carbamimidothioate

(2-nitrophenyl)methyl N-(diaminomethylidene)carbamimidothioate (PubChem CID 83082525) has the molecular formula C9H11N5O2S and a molecular weight of 253.29 g/mol. Its IUPAC name is (2-nitrophenyl)methyl N-(diaminomethylidene)carbamimidothioate.

Molecular Properties

Compound Name(2-nitrophenyl)methyl N-(diaminomethylidene)carbamimidothioate
PubChem CID83082525
Molecular FormulaC9H11N5O2S
Molecular Weight253.29 g/mol
Exact Mass253.06
IUPAC Name(2-nitrophenyl)methyl N-(diaminomethylidene)carbamimidothioate
SMILES[H]/N=C(\N=C(N)N)SCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C9H11N5O2S/c10-8(11)13-9(12)17-5-6-3-1-2-4-7(6)14(15)16/h1-4H,5H2,(H5,10,11,12,13)
InChIKeyAHOKZHLAZBKLIS-UHFFFAOYSA-N
XLogP1.04
TPSA131.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.29
LogP ≤ 51.04
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of (2-nitrophenyl)methyl N-(diaminomethylidene)carbamimidothioate?
The IUPAC name of (2-nitrophenyl)methyl N-(diaminomethylidene)carbamimidothioate (CID 83082525) is (2-nitrophenyl)methyl N-(diaminomethylidene)carbamimidothioate.
What is the SMILES notation for (2-nitrophenyl)methyl N-(diaminomethylidene)carbamimidothioate?
The canonical SMILES for (2-nitrophenyl)methyl N-(diaminomethylidene)carbamimidothioate is [H]/N=C(\N=C(N)N)SCc1ccccc1[N+](=O)[O-].
What is the InChIKey of (2-nitrophenyl)methyl N-(diaminomethylidene)carbamimidothioate?
The InChIKey is AHOKZHLAZBKLIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N5O2S/c10-8(11)13-9(12)17-5-6-3-1-2-4-7(6)14(15)16/h1-4H,5H2,(H5,10,11,12,13).
What are the key properties of (2-nitrophenyl)methyl N-(diaminomethylidene)carbamimidothioate?
(2-nitrophenyl)methyl N-(diaminomethylidene)carbamimidothioate has a molecular weight of 253.29 g/mol, XLogP of 1.04, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-nitrophenyl)methyl N-(diaminomethylidene)carbamimidothioate is sourced from PubChem (CID 83082525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).