2-amino-3-iminobutanethioamide

C4H9N3S — CID 123398026

IUPAC2-amino-3-iminobutanethioamide
SMILES[H]/N=C(\C)C(N)C(N)=S
InChIInChI=1S/C4H9N3S/c1-2(5)3(6)4(7)8/h3,5H,6H2,1H3,(H2,7,8)/b5-2+
InChIKeyVJWLKEHOGVRLMZ-GORDUTHDSA-N
MW131.20 g/mol
LogP-0.36
Rot. Bonds2

About 2-amino-3-iminobutanethioamide

2-amino-3-iminobutanethioamide (PubChem CID 123398026) has the molecular formula C4H9N3S and a molecular weight of 131.20 g/mol. Its IUPAC name is 2-amino-3-iminobutanethioamide.

Molecular Properties

Compound Name2-amino-3-iminobutanethioamide
PubChem CID123398026
Molecular FormulaC4H9N3S
Molecular Weight131.20 g/mol
Exact Mass131.05
IUPAC Name2-amino-3-iminobutanethioamide
SMILES[H]/N=C(\C)C(N)C(N)=S
InChIInChI=1S/C4H9N3S/c1-2(5)3(6)4(7)8/h3,5H,6H2,1H3,(H2,7,8)/b5-2+
InChIKeyVJWLKEHOGVRLMZ-GORDUTHDSA-N
XLogP-0.36
TPSA75.89 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500131.20
LogP ≤ 5-0.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-amino-4-iminopentan-2-one
CID 143689653
2-amino-3-iminobutanoyl chloride;hydrochloride
CID 88808185
3-methylbutan-2-imine
CID 20811318
(3S)-4-ethyl-2-iminohexan-3-amine
CID 166901408
cobalt;ethanimidamide
CID 162055614
(2R)-2-aminopropanethioamide
CID 55285662
(3S)-2-amino-4-iminopentane-1,3-diol
CID 89425663
ethanimidamide;guanidine
CID 160661984
ethanimidamide;hydrate;hydrochloride
CID 160733537
O-(3-iminobutan-2-yloxymethyl) 2-methylpropanethioate
CID 91106493
3-ethylpentan-2-imine
CID 91583168
cyclopentane;ethanimidamide
CID 158057030

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-iminobutanethioamide?
The IUPAC name of 2-amino-3-iminobutanethioamide (CID 123398026) is 2-amino-3-iminobutanethioamide.
What is the SMILES notation for 2-amino-3-iminobutanethioamide?
The canonical SMILES for 2-amino-3-iminobutanethioamide is [H]/N=C(\C)C(N)C(N)=S.
What is the InChIKey of 2-amino-3-iminobutanethioamide?
The InChIKey is VJWLKEHOGVRLMZ-GORDUTHDSA-N. The full InChI is InChI=1S/C4H9N3S/c1-2(5)3(6)4(7)8/h3,5H,6H2,1H3,(H2,7,8)/b5-2+.
What are the key properties of 2-amino-3-iminobutanethioamide?
2-amino-3-iminobutanethioamide has a molecular weight of 131.20 g/mol, XLogP of -0.36, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-iminobutanethioamide is sourced from PubChem (CID 123398026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).