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

C9H11N5O2S — CID 11995524

IUPAC(3-nitrophenyl)methyl N-(diaminomethylidene)carbamimidothioate
SMILES[H]/N=C(/N=C(N)N)SCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C9H11N5O2S/c10-8(11)13-9(12)17-5-6-2-1-3-7(4-6)14(15)16/h1-4H,5H2,(H5,10,11,12,13)
InChIKeyAKUSNPVVKLROGK-UHFFFAOYSA-N
MW253.29 g/mol
LogP1.04
Rot. Bonds3

About (3-nitrophenyl)methyl N-(diaminomethylidene)carbamimidothioate

(3-nitrophenyl)methyl N-(diaminomethylidene)carbamimidothioate (PubChem CID 11995524) has the molecular formula C9H11N5O2S and a molecular weight of 253.29 g/mol. Its IUPAC name is (3-nitrophenyl)methyl N-(diaminomethylidene)carbamimidothioate.

Molecular Properties

Compound Name(3-nitrophenyl)methyl N-(diaminomethylidene)carbamimidothioate
PubChem CID11995524
Molecular FormulaC9H11N5O2S
Molecular Weight253.29 g/mol
Exact Mass253.06
IUPAC Name(3-nitrophenyl)methyl N-(diaminomethylidene)carbamimidothioate
SMILES[H]/N=C(/N=C(N)N)SCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C9H11N5O2S/c10-8(11)13-9(12)17-5-6-2-1-3-7(4-6)14(15)16/h1-4H,5H2,(H5,10,11,12,13)
InChIKeyAKUSNPVVKLROGK-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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Related Compounds

(2,4-dinitrophenyl)methyl N-(diaminomethylidene)carbamimidothioate
CID 83082492
S-[(3-nitrophenyl)methyl] ethanethioate
CID 58531936
(5-chloro-2-nitrophenyl)methyl N-(diaminomethylidene)carbamimidothioate
CID 83083463
(3-nitrophenyl) [4-(carbamimidoylsulfanylmethyl)phenyl]methanesulfonate;hydrobromide
CID 118705720
quinolin-6-ylmethyl N-(diaminomethylidene)carbamimidothioate
CID 83083220
N'-hydroxy-2-(3-nitrophenyl)ethanimidamide
CID 87295846
3-methoxy-2-[(3-nitrophenyl)methoxy]benzenecarboximidamide;hydrochloride
CID 82253852
(3-nitrophenyl) carbamimidothioate
CID 102426730
(3-nitrophenyl)methyl pyrrolidine-1-carbodithioate
CID 78765855
[2-(3-nitrophenyl)-2-oxoethyl] carbamimidothioate
CID 45049306
3-methyl-N'-[(3-nitrophenyl)methoxy]butanimidamide
CID 103598784
2-[(3-nitrophenyl)methylsulfanyl]propan-1-amine
CID 66217864

Frequently Asked Questions

What is the IUPAC name of (3-nitrophenyl)methyl N-(diaminomethylidene)carbamimidothioate?
The IUPAC name of (3-nitrophenyl)methyl N-(diaminomethylidene)carbamimidothioate (CID 11995524) is (3-nitrophenyl)methyl N-(diaminomethylidene)carbamimidothioate.
What is the SMILES notation for (3-nitrophenyl)methyl N-(diaminomethylidene)carbamimidothioate?
The canonical SMILES for (3-nitrophenyl)methyl N-(diaminomethylidene)carbamimidothioate is [H]/N=C(/N=C(N)N)SCc1cccc([N+](=O)[O-])c1.
What is the InChIKey of (3-nitrophenyl)methyl N-(diaminomethylidene)carbamimidothioate?
The InChIKey is AKUSNPVVKLROGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N5O2S/c10-8(11)13-9(12)17-5-6-2-1-3-7(4-6)14(15)16/h1-4H,5H2,(H5,10,11,12,13).
What are the key properties of (3-nitrophenyl)methyl N-(diaminomethylidene)carbamimidothioate?
(3-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 (3-nitrophenyl)methyl N-(diaminomethylidene)carbamimidothioate is sourced from PubChem (CID 11995524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).