(2,4-dinitrophenyl)methyl N-(diaminomethylidene)carbamimidothioate

C9H10N6O4S — CID 83082492

IUPAC(2,4-dinitrophenyl)methyl N-(diaminomethylidene)carbamimidothioate
SMILES[H]/N=C(\N=C(N)N)SCc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C9H10N6O4S/c10-8(11)13-9(12)20-4-5-1-2-6(14(16)17)3-7(5)15(18)19/h1-3H,4H2,(H5,10,11,12,13)
InChIKeyKIJHPOXLNMYLSB-UHFFFAOYSA-N
MW298.28 g/mol
LogP0.94
Rot. Bonds4

About (2,4-dinitrophenyl)methyl N-(diaminomethylidene)carbamimidothioate

(2,4-dinitrophenyl)methyl N-(diaminomethylidene)carbamimidothioate (PubChem CID 83082492) has the molecular formula C9H10N6O4S and a molecular weight of 298.28 g/mol. Its IUPAC name is (2,4-dinitrophenyl)methyl N-(diaminomethylidene)carbamimidothioate.

Molecular Properties

Compound Name(2,4-dinitrophenyl)methyl N-(diaminomethylidene)carbamimidothioate
PubChem CID83082492
Molecular FormulaC9H10N6O4S
Molecular Weight298.28 g/mol
Exact Mass298.05
IUPAC Name(2,4-dinitrophenyl)methyl N-(diaminomethylidene)carbamimidothioate
SMILES[H]/N=C(\N=C(N)N)SCc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C9H10N6O4S/c10-8(11)13-9(12)20-4-5-1-2-6(14(16)17)3-7(5)15(18)19/h1-3H,4H2,(H5,10,11,12,13)
InChIKeyKIJHPOXLNMYLSB-UHFFFAOYSA-N
XLogP0.94
TPSA174.53 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.28
LogP ≤ 50.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

(5-chloro-2-nitrophenyl)methyl N-(diaminomethylidene)carbamimidothioate
CID 83083463
(3-nitrophenyl)methyl N-(diaminomethylidene)carbamimidothioate
CID 11995524
1-(methylsulfanylmethyl)-2,4-dinitrobenzene
CID 20768719
4-(carbamimidoylsulfanylmethyl)-3-nitrobenzoic acid;hydrobromide
CID 158370051
(2-chloro-4-fluorophenyl)methyl N-(diaminomethylidene)carbamimidothioate;hydrochloride
CID 68625912
[2-[2-(carbamimidoylsulfanylmethyl)-4-fluorophenoxy]-5-nitrophenyl]methyl carbamimidothioate
CID 25070871
[2-[2-(carbamimidoylsulfanylmethyl)-4-chlorophenoxy]-5-nitrophenyl]methyl carbamimidothioate;hydrobromide
CID 62706998
(4-methylphenyl)methyl N-(diaminomethylidene)carbamimidothioate
CID 11995627
2-amino-3-(2,4-dinitrophenyl)propanamide
CID 66222854
[2-(trifluoromethyl)phenyl]methyl N-(diaminomethylidene)carbamimidothioate
CID 11995630
(2-chloro-4-nitrophenyl)methyl N'-aminocarbamimidothioate
CID 77060645
(NZ)-N-[1-(2,4-dinitrophenyl)propan-2-ylidene]hydroxylamine
CID 5355471

Frequently Asked Questions

What is the IUPAC name of (2,4-dinitrophenyl)methyl N-(diaminomethylidene)carbamimidothioate?
The IUPAC name of (2,4-dinitrophenyl)methyl N-(diaminomethylidene)carbamimidothioate (CID 83082492) is (2,4-dinitrophenyl)methyl N-(diaminomethylidene)carbamimidothioate.
What is the SMILES notation for (2,4-dinitrophenyl)methyl N-(diaminomethylidene)carbamimidothioate?
The canonical SMILES for (2,4-dinitrophenyl)methyl N-(diaminomethylidene)carbamimidothioate is [H]/N=C(\N=C(N)N)SCc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of (2,4-dinitrophenyl)methyl N-(diaminomethylidene)carbamimidothioate?
The InChIKey is KIJHPOXLNMYLSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N6O4S/c10-8(11)13-9(12)20-4-5-1-2-6(14(16)17)3-7(5)15(18)19/h1-3H,4H2,(H5,10,11,12,13).
What are the key properties of (2,4-dinitrophenyl)methyl N-(diaminomethylidene)carbamimidothioate?
(2,4-dinitrophenyl)methyl N-(diaminomethylidene)carbamimidothioate has a molecular weight of 298.28 g/mol, XLogP of 0.94, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dinitrophenyl)methyl N-(diaminomethylidene)carbamimidothioate is sourced from PubChem (CID 83082492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).