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

C9H11N5O2S — CID 11995629

IUPAC(4-nitrophenyl)methyl N-(diaminomethylidene)carbamimidothioate
SMILES[H]/N=C(/N=C(N)N)SCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C9H11N5O2S/c10-8(11)13-9(12)17-5-6-1-3-7(4-2-6)14(15)16/h1-4H,5H2,(H5,10,11,12,13)
InChIKeyBKRSGWMDAVNEAP-UHFFFAOYSA-N
MW253.29 g/mol
LogP1.04
Rot. Bonds3

About (4-nitrophenyl)methyl N-(diaminomethylidene)carbamimidothioate

(4-nitrophenyl)methyl N-(diaminomethylidene)carbamimidothioate (PubChem CID 11995629) has the molecular formula C9H11N5O2S and a molecular weight of 253.29 g/mol. Its IUPAC name is (4-nitrophenyl)methyl N-(diaminomethylidene)carbamimidothioate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl N-(diaminomethylidene)carbamimidothioate
PubChem CID11995629
Molecular FormulaC9H11N5O2S
Molecular Weight253.29 g/mol
Exact Mass253.06
IUPAC Name(4-nitrophenyl)methyl N-(diaminomethylidene)carbamimidothioate
SMILES[H]/N=C(/N=C(N)N)SCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C9H11N5O2S/c10-8(11)13-9(12)17-5-6-1-3-7(4-2-6)14(15)16/h1-4H,5H2,(H5,10,11,12,13)
InChIKeyBKRSGWMDAVNEAP-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

Carbamimidothioic acid, (4-nitrophenyl)methyl ester, hydrochloride (1:1)
CID 78062
p-Nitrobenzyl thiocyanate
CID 83306
1H-Imidazole, 4,5-dihydro-2-(((4-nitrophenyl)methyl)thio)-, monohydrobromide
CID 2936405
Pseudourea, 2-(p-nitrobenzyl)-2-thio-, monohydrobromide
CID 116350
(4-Nitrophenyl)methyl carbamimidothioate
CID 78063
2-(4-Nitro-benzylsulfanyl)-4,5-dihydro-thiazole
CID 803945
3-({[(3-Nitrophenyl)methyl]sulfanyl}methanimidoyl)guanidine
CID 11995524
4-benzylsulfanyl-6-[(4-nitrophenyl)methylsulfanyl]-1H-1,3,5-triazin-2-one
CID 54769182
2-{[(4-nitrophenyl)methyl]sulfanyl}-4,5-dihydro-1H-imidazole
CID 437646
1-Hydroxy-2-[(4-nitrophenyl)methyl]guanidine
CID 44284463
1-(Methylsulfanylmethyl)-4-nitrobenzene
CID 287369
(2,5-dimethyl-4-nitrophenyl)methyl N-(diaminomethylidene)carbamimidothioate
CID 50899472

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl N-(diaminomethylidene)carbamimidothioate?
The IUPAC name of (4-nitrophenyl)methyl N-(diaminomethylidene)carbamimidothioate (CID 11995629) is (4-nitrophenyl)methyl N-(diaminomethylidene)carbamimidothioate.
What is the SMILES notation for (4-nitrophenyl)methyl N-(diaminomethylidene)carbamimidothioate?
The canonical SMILES for (4-nitrophenyl)methyl N-(diaminomethylidene)carbamimidothioate is [H]/N=C(/N=C(N)N)SCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl)methyl N-(diaminomethylidene)carbamimidothioate?
The InChIKey is BKRSGWMDAVNEAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N5O2S/c10-8(11)13-9(12)17-5-6-1-3-7(4-2-6)14(15)16/h1-4H,5H2,(H5,10,11,12,13).
What are the key properties of (4-nitrophenyl)methyl N-(diaminomethylidene)carbamimidothioate?
(4-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 (4-nitrophenyl)methyl N-(diaminomethylidene)carbamimidothioate is sourced from PubChem (CID 11995629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).