methyl 5-[[N-(diaminomethylidene)carbamimidoyl]sulfanylmethyl]furan-2-carboxylate

C9H12N4O3S — CID 83083324

IUPACmethyl 5-[[N-(diaminomethylidene)carbamimidoyl]sulfanylmethyl]furan-2-carboxylate
SMILES[H]/N=C(\N=C(N)N)SCc1ccc(C(=O)OC)o1
InChIInChI=1S/C9H12N4O3S/c1-15-7(14)6-3-2-5(16-6)4-17-9(12)13-8(10)11/h2-3H,4H2,1H3,(H5,10,11,12,13)
InChIKeyDGHXAVGZGIAPTC-UHFFFAOYSA-N
MW256.29 g/mol
LogP0.51
Rot. Bonds3

About methyl 5-[[N-(diaminomethylidene)carbamimidoyl]sulfanylmethyl]furan-2-carboxylate

methyl 5-[[N-(diaminomethylidene)carbamimidoyl]sulfanylmethyl]furan-2-carboxylate (PubChem CID 83083324) has the molecular formula C9H12N4O3S and a molecular weight of 256.29 g/mol. Its IUPAC name is methyl 5-[[N-(diaminomethylidene)carbamimidoyl]sulfanylmethyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[N-(diaminomethylidene)carbamimidoyl]sulfanylmethyl]furan-2-carboxylate
PubChem CID83083324
Molecular FormulaC9H12N4O3S
Molecular Weight256.29 g/mol
Exact Mass256.06
IUPAC Namemethyl 5-[[N-(diaminomethylidene)carbamimidoyl]sulfanylmethyl]furan-2-carboxylate
SMILES[H]/N=C(\N=C(N)N)SCc1ccc(C(=O)OC)o1
InChIInChI=1S/C9H12N4O3S/c1-15-7(14)6-3-2-5(16-6)4-17-9(12)13-8(10)11/h2-3H,4H2,1H3,(H5,10,11,12,13)
InChIKeyDGHXAVGZGIAPTC-UHFFFAOYSA-N
XLogP0.51
TPSA127.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.29
LogP ≤ 50.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(4-methoxyphenyl)methyl N-(diaminomethylidene)carbamimidothioate
CID 11995626
(4-methylphenyl)methyl N-(diaminomethylidene)carbamimidothioate
CID 11995627
methyl 5-(2,2-dimethylpropylsulfanylmethyl)furan-2-carboxylate
CID 21060435
methyl 5-[(4-chlorophenyl)methylsulfanylmethyl]furan-2-carboxylate
CID 112778806
(2-methoxyphenyl)methyl N-(diaminomethylidene)carbamimidothioate
CID 83082788
methyl 5-[[(E)-C-benzylsulfanyl-N-(2,6-diethylanilino)carbonimidoyl]sulfanylmethyl]furan-2-carboxylate
CID 10073350
methyl 5-(methylaminomethyl)furan-2-carboxylate;hydrochloride
CID 86812264
methyl 5-[(2-amino-3-methylphenyl)sulfanylmethyl]furan-2-carboxylate
CID 79146730
methyl 5-(ethoxymethyl)furan-2-carboxylate
CID 4193919
methyl 5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)furan-2-carboxylate
CID 7457846
[3-[(4-iodophenyl)methoxy]-4-methoxyphenyl]methyl N-(diaminomethylidene)carbamimidothioate
CID 73213198
[2-oxo-2-[(3-propan-2-yl-1,2-oxazol-5-yl)amino]ethyl] N-(diaminomethylidene)carbamimidothioate
CID 83083553

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[N-(diaminomethylidene)carbamimidoyl]sulfanylmethyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[[N-(diaminomethylidene)carbamimidoyl]sulfanylmethyl]furan-2-carboxylate (CID 83083324) is methyl 5-[[N-(diaminomethylidene)carbamimidoyl]sulfanylmethyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[[N-(diaminomethylidene)carbamimidoyl]sulfanylmethyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[[N-(diaminomethylidene)carbamimidoyl]sulfanylmethyl]furan-2-carboxylate is [H]/N=C(\N=C(N)N)SCc1ccc(C(=O)OC)o1.
What is the InChIKey of methyl 5-[[N-(diaminomethylidene)carbamimidoyl]sulfanylmethyl]furan-2-carboxylate?
The InChIKey is DGHXAVGZGIAPTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4O3S/c1-15-7(14)6-3-2-5(16-6)4-17-9(12)13-8(10)11/h2-3H,4H2,1H3,(H5,10,11,12,13).
What are the key properties of methyl 5-[[N-(diaminomethylidene)carbamimidoyl]sulfanylmethyl]furan-2-carboxylate?
methyl 5-[[N-(diaminomethylidene)carbamimidoyl]sulfanylmethyl]furan-2-carboxylate has a molecular weight of 256.29 g/mol, XLogP of 0.51, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[N-(diaminomethylidene)carbamimidoyl]sulfanylmethyl]furan-2-carboxylate is sourced from PubChem (CID 83083324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).