methyl 4-[N-(diaminomethylidene)carbamimidoyl]sulfanylbutanoate

C7H14N4O2S — CID 83083454

IUPACmethyl 4-[N-(diaminomethylidene)carbamimidoyl]sulfanylbutanoate
SMILES[H]/N=C(/N=C(N)N)SCCCC(=O)OC
InChIInChI=1S/C7H14N4O2S/c1-13-5(12)3-2-4-14-7(10)11-6(8)9/h2-4H2,1H3,(H5,8,9,10,11)
InChIKeyGBTXTIRJWYGVNO-UHFFFAOYSA-N
MW218.28 g/mol
LogP-0.12
Rot. Bonds4

About methyl 4-[N-(diaminomethylidene)carbamimidoyl]sulfanylbutanoate

methyl 4-[N-(diaminomethylidene)carbamimidoyl]sulfanylbutanoate (PubChem CID 83083454) has the molecular formula C7H14N4O2S and a molecular weight of 218.28 g/mol. Its IUPAC name is methyl 4-[N-(diaminomethylidene)carbamimidoyl]sulfanylbutanoate.

Molecular Properties

Compound Namemethyl 4-[N-(diaminomethylidene)carbamimidoyl]sulfanylbutanoate
PubChem CID83083454
Molecular FormulaC7H14N4O2S
Molecular Weight218.28 g/mol
Exact Mass218.08
IUPAC Namemethyl 4-[N-(diaminomethylidene)carbamimidoyl]sulfanylbutanoate
SMILES[H]/N=C(/N=C(N)N)SCCCC(=O)OC
InChIInChI=1S/C7H14N4O2S/c1-13-5(12)3-2-4-14-7(10)11-6(8)9/h2-4H2,1H3,(H5,8,9,10,11)
InChIKeyGBTXTIRJWYGVNO-UHFFFAOYSA-N
XLogP-0.12
TPSA114.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.28
LogP ≤ 5-0.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[N-(1-aminoethylidene)carbamimidoyl]sulfanyl-3-oxobutanoate
CID 163676337
[3-(2,5-dichloroanilino)-3-oxopropyl] N-(diaminomethylidene)carbamimidothioate
CID 83082313
[2-(4-methylpiperazin-1-yl)-2-oxoethyl] N-(diaminomethylidene)carbamimidothioate
CID 83083300
2-cyclopropylethyl N-(diaminomethylidene)carbamimidothioate
CID 83083409
2-(trifluoromethylsulfanyl)ethyl N-(diaminomethylidene)carbamimidothioate
CID 104891387
propan-2-yl 4-carbamimidoylsulfanylbutanoate
CID 71563976
methyl 5-[carbamimidoyl(methyl)amino]pentanoate
CID 87620883
methyl 4-(3-methoxy-3-oxopropyl)sulfanylbutanoate
CID 43617617
methyl 5-[[N-(diaminomethylidene)carbamimidoyl]sulfanylmethyl]furan-2-carboxylate
CID 83083324
methyl 4-(2-amino-2-sulfanylideneethyl)sulfanylbutanoate
CID 82182340
methyl 7-[[amino-(tert-butylamino)methylidene]amino]heptanoate
CID 111040535
methyl 8-imino-8-methoxyoctanoate;hydrochloride
CID 87545938

Frequently Asked Questions

What is the IUPAC name of methyl 4-[N-(diaminomethylidene)carbamimidoyl]sulfanylbutanoate?
The IUPAC name of methyl 4-[N-(diaminomethylidene)carbamimidoyl]sulfanylbutanoate (CID 83083454) is methyl 4-[N-(diaminomethylidene)carbamimidoyl]sulfanylbutanoate.
What is the SMILES notation for methyl 4-[N-(diaminomethylidene)carbamimidoyl]sulfanylbutanoate?
The canonical SMILES for methyl 4-[N-(diaminomethylidene)carbamimidoyl]sulfanylbutanoate is [H]/N=C(/N=C(N)N)SCCCC(=O)OC.
What is the InChIKey of methyl 4-[N-(diaminomethylidene)carbamimidoyl]sulfanylbutanoate?
The InChIKey is GBTXTIRJWYGVNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N4O2S/c1-13-5(12)3-2-4-14-7(10)11-6(8)9/h2-4H2,1H3,(H5,8,9,10,11).
What are the key properties of methyl 4-[N-(diaminomethylidene)carbamimidoyl]sulfanylbutanoate?
methyl 4-[N-(diaminomethylidene)carbamimidoyl]sulfanylbutanoate has a molecular weight of 218.28 g/mol, XLogP of -0.12, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[N-(diaminomethylidene)carbamimidoyl]sulfanylbutanoate is sourced from PubChem (CID 83083454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).