butyl 2-(diaminomethylideneamino)-2-sulfanylacetate

C7H15N3O2S — CID 174969222

IUPACbutyl 2-(diaminomethylideneamino)-2-sulfanylacetate
SMILESCCCCOC(=O)C(S)N=C(N)N
InChIInChI=1S/C7H15N3O2S/c1-2-3-4-12-6(11)5(13)10-7(8)9/h5,13H,2-4H2,1H3,(H4,8,9,10)
InChIKeyZZNOOXVRTPJMOO-UHFFFAOYSA-N
MW205.28 g/mol
LogP-0.14
Rot. Bonds5

About butyl 2-(diaminomethylideneamino)-2-sulfanylacetate

butyl 2-(diaminomethylideneamino)-2-sulfanylacetate (PubChem CID 174969222) has the molecular formula C7H15N3O2S and a molecular weight of 205.28 g/mol. Its IUPAC name is butyl 2-(diaminomethylideneamino)-2-sulfanylacetate.

Molecular Properties

Compound Namebutyl 2-(diaminomethylideneamino)-2-sulfanylacetate
PubChem CID174969222
Molecular FormulaC7H15N3O2S
Molecular Weight205.28 g/mol
Exact Mass205.09
IUPAC Namebutyl 2-(diaminomethylideneamino)-2-sulfanylacetate
SMILESCCCCOC(=O)C(S)N=C(N)N
InChIInChI=1S/C7H15N3O2S/c1-2-3-4-12-6(11)5(13)10-7(8)9/h5,13H,2-4H2,1H3,(H4,8,9,10)
InChIKeyZZNOOXVRTPJMOO-UHFFFAOYSA-N
XLogP-0.14
TPSA90.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.28
LogP ≤ 5-0.14
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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

tetradecyl 2-(diaminomethylideneamino)-2-phosphanylacetate
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butyl 2-acetyl-3-oxobutanoate
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dibutyl 2-(2-oxopropyl)propanedioate
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2-(1-butoxyethyl)guanidine
CID 144608840
2-(2-butoxy-2-oxo-1-sulfanylethyl)-2-butylhexanoic acid
CID 157049579
butyl carbamate;hydrochloride
CID 88609650
butyl carbamate;phosphane
CID 174948771
butyl carbamate;hydroiodide
CID 161347358
butyl 2-butylhexanoate;stannane
CID 172996715
octyl 2-sulfanyldecanoate;stannane
CID 173438957
tetrabutyl 3-butyl-1,5-bis(sulfanyl)pentane-1,2,4,5-tetracarboxylate
CID 54329403

Frequently Asked Questions

What is the IUPAC name of butyl 2-(diaminomethylideneamino)-2-sulfanylacetate?
The IUPAC name of butyl 2-(diaminomethylideneamino)-2-sulfanylacetate (CID 174969222) is butyl 2-(diaminomethylideneamino)-2-sulfanylacetate.
What is the SMILES notation for butyl 2-(diaminomethylideneamino)-2-sulfanylacetate?
The canonical SMILES for butyl 2-(diaminomethylideneamino)-2-sulfanylacetate is CCCCOC(=O)C(S)N=C(N)N.
What is the InChIKey of butyl 2-(diaminomethylideneamino)-2-sulfanylacetate?
The InChIKey is ZZNOOXVRTPJMOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15N3O2S/c1-2-3-4-12-6(11)5(13)10-7(8)9/h5,13H,2-4H2,1H3,(H4,8,9,10).
What are the key properties of butyl 2-(diaminomethylideneamino)-2-sulfanylacetate?
butyl 2-(diaminomethylideneamino)-2-sulfanylacetate has a molecular weight of 205.28 g/mol, XLogP of -0.14, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-(diaminomethylideneamino)-2-sulfanylacetate is sourced from PubChem (CID 174969222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).