(2,5-dimethyl-4-nitrophenyl)methyl N-(diaminomethylidene)carbamimidothioate

C11H15N5O2S — CID 50899472

IUPAC(2,5-dimethyl-4-nitrophenyl)methyl N-(diaminomethylidene)carbamimidothioate
SMILES[H]/N=C(\N=C(N)N)SCc1cc(C)c([N+](=O)[O-])cc1C
InChIInChI=1S/C11H15N5O2S/c1-6-4-9(16(17)18)7(2)3-8(6)5-19-11(14)15-10(12)13/h3-4H,5H2,1-2H3,(H5,12,13,14,15)
InChIKeyZBMBHZVIUQCTLJ-UHFFFAOYSA-N
MW281.34 g/mol
LogP1.65
Rot. Bonds3

About (2,5-dimethyl-4-nitrophenyl)methyl N-(diaminomethylidene)carbamimidothioate

(2,5-dimethyl-4-nitrophenyl)methyl N-(diaminomethylidene)carbamimidothioate (PubChem CID 50899472) has the molecular formula C11H15N5O2S and a molecular weight of 281.34 g/mol. Its IUPAC name is (2,5-dimethyl-4-nitrophenyl)methyl N-(diaminomethylidene)carbamimidothioate.

Molecular Properties

Compound Name(2,5-dimethyl-4-nitrophenyl)methyl N-(diaminomethylidene)carbamimidothioate
PubChem CID50899472
Molecular FormulaC11H15N5O2S
Molecular Weight281.34 g/mol
Exact Mass281.09
IUPAC Name(2,5-dimethyl-4-nitrophenyl)methyl N-(diaminomethylidene)carbamimidothioate
SMILES[H]/N=C(\N=C(N)N)SCc1cc(C)c([N+](=O)[O-])cc1C
InChIInChI=1S/C11H15N5O2S/c1-6-4-9(16(17)18)7(2)3-8(6)5-19-11(14)15-10(12)13/h3-4H,5H2,1-2H3,(H5,12,13,14,15)
InChIKeyZBMBHZVIUQCTLJ-UHFFFAOYSA-N
XLogP1.65
TPSA131.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.34
LogP ≤ 51.65
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 (2,5-dimethyl-4-nitrophenyl)methyl N-(diaminomethylidene)carbamimidothioate?
The IUPAC name of (2,5-dimethyl-4-nitrophenyl)methyl N-(diaminomethylidene)carbamimidothioate (CID 50899472) is (2,5-dimethyl-4-nitrophenyl)methyl N-(diaminomethylidene)carbamimidothioate.
What is the SMILES notation for (2,5-dimethyl-4-nitrophenyl)methyl N-(diaminomethylidene)carbamimidothioate?
The canonical SMILES for (2,5-dimethyl-4-nitrophenyl)methyl N-(diaminomethylidene)carbamimidothioate is [H]/N=C(\N=C(N)N)SCc1cc(C)c([N+](=O)[O-])cc1C.
What is the InChIKey of (2,5-dimethyl-4-nitrophenyl)methyl N-(diaminomethylidene)carbamimidothioate?
The InChIKey is ZBMBHZVIUQCTLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N5O2S/c1-6-4-9(16(17)18)7(2)3-8(6)5-19-11(14)15-10(12)13/h3-4H,5H2,1-2H3,(H5,12,13,14,15).
What are the key properties of (2,5-dimethyl-4-nitrophenyl)methyl N-(diaminomethylidene)carbamimidothioate?
(2,5-dimethyl-4-nitrophenyl)methyl N-(diaminomethylidene)carbamimidothioate has a molecular weight of 281.34 g/mol, XLogP of 1.65, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dimethyl-4-nitrophenyl)methyl N-(diaminomethylidene)carbamimidothioate is sourced from PubChem (CID 50899472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).