(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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Related Compounds

N-(2-mercaptoethyl-)-1,3-propenediamine
CID 129711508
3-(Ethylamino)prop-2-ene-1-thiol
CID 60070939
(Z)-3-amino-2-(methylamino)prop-1-ene-1-thiol
CID 89305261
(Z)-2-[[(Z)-prop-1-enyl]amino]ethenethiol
CID 89468774
(1Z)-1-N,2-N-dimethylbuta-1,3-diene-1,2-diamine
CID 90270418
(Z)-2-[[(1E)-buta-1,3-dienyl]amino]ethenethiol
CID 117670378
(1Z)-1-N,3-N-dimethylbuta-1,3-diene-1,3-diamine
CID 126693687
(1Z,3Z)-2-amino-1-[[(1Z)-buta-1,3-dienyl]amino]penta-1,3-diene-1-thiol
CID 126746773
1-(Buta-1,3-dien-2-ylamino)ethane-1,2-dithiol
CID 132127237
2-[[(1Z,3E)-3-aminopenta-1,3-dienyl]amino]ethanethiol
CID 132174086
(Z)-3-(methylamino)prop-2-ene-1-thiol
CID 134173897
(1E,3Z)-2-N-methylbuta-1,3-diene-1,2,4-triamine
CID 137384299

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).