(1E,3Z)-2-amino-4-(methylamino)buta-1,3-diene-1-thiol

C5H10N2S — CID 126635760

IUPAC(1E,3Z)-2-amino-4-(methylamino)buta-1,3-diene-1-thiol
SMILESCN/C=C\C(N)=C/S
InChIInChI=1S/C5H10N2S/c1-7-3-2-5(6)4-8/h2-4,7-8H,6H2,1H3/b3-2-,5-4+
InChIKeyKBTUVZJNFHVJAS-AWYLAFAOSA-N
MW130.22 g/mol
LogP0.45
Rot. Bonds2

About (1E,3Z)-2-amino-4-(methylamino)buta-1,3-diene-1-thiol

(1E,3Z)-2-amino-4-(methylamino)buta-1,3-diene-1-thiol (PubChem CID 126635760) has the molecular formula C5H10N2S and a molecular weight of 130.22 g/mol. Its IUPAC name is (1E,3Z)-2-amino-4-(methylamino)buta-1,3-diene-1-thiol.

Molecular Properties

Compound Name(1E,3Z)-2-amino-4-(methylamino)buta-1,3-diene-1-thiol
PubChem CID126635760
Molecular FormulaC5H10N2S
Molecular Weight130.22 g/mol
Exact Mass130.06
IUPAC Name(1E,3Z)-2-amino-4-(methylamino)buta-1,3-diene-1-thiol
SMILESCN/C=C\C(N)=C/S
InChIInChI=1S/C5H10N2S/c1-7-3-2-5(6)4-8/h2-4,7-8H,6H2,1H3/b3-2-,5-4+
InChIKeyKBTUVZJNFHVJAS-AWYLAFAOSA-N
XLogP0.45
TPSA38.05 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.22
LogP ≤ 50.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1E,3Z)-2-amino-4-(methylamino)buta-1,3-diene-1-thiol?
The IUPAC name of (1E,3Z)-2-amino-4-(methylamino)buta-1,3-diene-1-thiol (CID 126635760) is (1E,3Z)-2-amino-4-(methylamino)buta-1,3-diene-1-thiol.
What is the SMILES notation for (1E,3Z)-2-amino-4-(methylamino)buta-1,3-diene-1-thiol?
The canonical SMILES for (1E,3Z)-2-amino-4-(methylamino)buta-1,3-diene-1-thiol is CN/C=C\C(N)=C/S.
What is the InChIKey of (1E,3Z)-2-amino-4-(methylamino)buta-1,3-diene-1-thiol?
The InChIKey is KBTUVZJNFHVJAS-AWYLAFAOSA-N. The full InChI is InChI=1S/C5H10N2S/c1-7-3-2-5(6)4-8/h2-4,7-8H,6H2,1H3/b3-2-,5-4+.
What are the key properties of (1E,3Z)-2-amino-4-(methylamino)buta-1,3-diene-1-thiol?
(1E,3Z)-2-amino-4-(methylamino)buta-1,3-diene-1-thiol has a molecular weight of 130.22 g/mol, XLogP of 0.45, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3Z)-2-amino-4-(methylamino)buta-1,3-diene-1-thiol is sourced from PubChem (CID 126635760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).