(E)-3-amino-2-(hydroxymethyl)-N'-(1-methylsulfanylethenyl)but-2-enimidamide

C8H15N3OS — CID 174250512

IUPAC(E)-3-amino-2-(hydroxymethyl)-N'-(1-methylsulfanylethenyl)but-2-enimidamide
SMILESC=C(N=C(N)/C(CO)=C(/C)N)SC
InChIInChI=1S/C8H15N3OS/c1-5(9)7(4-12)8(10)11-6(2)13-3/h12H,2,4,9H2,1,3H3,(H2,10,11)/b7-5-
InChIKeyDYSHXMGHBUCZPD-ALCCZGGFSA-N
MW201.29 g/mol
LogP0.40
Rot. Bonds4

About (E)-3-amino-2-(hydroxymethyl)-N'-(1-methylsulfanylethenyl)but-2-enimidamide

(E)-3-amino-2-(hydroxymethyl)-N'-(1-methylsulfanylethenyl)but-2-enimidamide (PubChem CID 174250512) has the molecular formula C8H15N3OS and a molecular weight of 201.29 g/mol. Its IUPAC name is (E)-3-amino-2-(hydroxymethyl)-N'-(1-methylsulfanylethenyl)but-2-enimidamide.

Molecular Properties

Compound Name(E)-3-amino-2-(hydroxymethyl)-N'-(1-methylsulfanylethenyl)but-2-enimidamide
PubChem CID174250512
Molecular FormulaC8H15N3OS
Molecular Weight201.29 g/mol
Exact Mass201.09
IUPAC Name(E)-3-amino-2-(hydroxymethyl)-N'-(1-methylsulfanylethenyl)but-2-enimidamide
SMILESC=C(N=C(N)/C(CO)=C(/C)N)SC
InChIInChI=1S/C8H15N3OS/c1-5(9)7(4-12)8(10)11-6(2)13-3/h12H,2,4,9H2,1,3H3,(H2,10,11)/b7-5-
InChIKeyDYSHXMGHBUCZPD-ALCCZGGFSA-N
XLogP0.40
TPSA84.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.29
LogP ≤ 50.40
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'}

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Related Compounds

N-(1-methylsulfanylethenyl)propan-2-imine
CID 154522088
(Z)-3-amino-2-prop-1-en-2-ylsulfanylbut-2-en-1-ol
CID 134458019
[amino(methylsulfanyl)methylidene]azanium;ethene-1,1-diamine
CID 159951875
amino N-(3-hydroxyprop-1-en-2-yl)ethanimidate
CID 146420502
2-methylprop-2-en-1-ol;zirconium
CID 88651592
(Z)-4-amino-3-(C,N-dimethylcarbonimidoyl)pent-3-en-1-ol
CID 171065813
2-amino-N'-prop-1-en-2-ylethanimidamide
CID 126539608
methyl 2-amino-N-iodo-2-oxoethanimidothioate
CID 163983413
prop-1-en-2-amine;yttrium
CID 158882655
3-[3-(methylideneamino)buta-1,3-dien-2-ylimino]but-1-en-2-amine
CID 89214019
N'-(C,N-dimethylcarbonimidoyl)-2-methylprop-2-enimidamide
CID 130436154
(Z)-3-ethyl-4-methyliminopent-2-en-2-amine
CID 143420792

Frequently Asked Questions

What is the IUPAC name of (E)-3-amino-2-(hydroxymethyl)-N'-(1-methylsulfanylethenyl)but-2-enimidamide?
The IUPAC name of (E)-3-amino-2-(hydroxymethyl)-N'-(1-methylsulfanylethenyl)but-2-enimidamide (CID 174250512) is (E)-3-amino-2-(hydroxymethyl)-N'-(1-methylsulfanylethenyl)but-2-enimidamide.
What is the SMILES notation for (E)-3-amino-2-(hydroxymethyl)-N'-(1-methylsulfanylethenyl)but-2-enimidamide?
The canonical SMILES for (E)-3-amino-2-(hydroxymethyl)-N'-(1-methylsulfanylethenyl)but-2-enimidamide is C=C(N=C(N)/C(CO)=C(/C)N)SC.
What is the InChIKey of (E)-3-amino-2-(hydroxymethyl)-N'-(1-methylsulfanylethenyl)but-2-enimidamide?
The InChIKey is DYSHXMGHBUCZPD-ALCCZGGFSA-N. The full InChI is InChI=1S/C8H15N3OS/c1-5(9)7(4-12)8(10)11-6(2)13-3/h12H,2,4,9H2,1,3H3,(H2,10,11)/b7-5-.
What are the key properties of (E)-3-amino-2-(hydroxymethyl)-N'-(1-methylsulfanylethenyl)but-2-enimidamide?
(E)-3-amino-2-(hydroxymethyl)-N'-(1-methylsulfanylethenyl)but-2-enimidamide has a molecular weight of 201.29 g/mol, XLogP of 0.40, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-amino-2-(hydroxymethyl)-N'-(1-methylsulfanylethenyl)but-2-enimidamide is sourced from PubChem (CID 174250512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).