1-[amino-[(Z)-2-amino-3-methoxyprop-1-enyl]amino]-2-methyl-3-prop-2-enoxypropane-2-thiol

C11H23N3O2S — CID 145160424

IUPAC1-[amino-[(Z)-2-amino-3-methoxyprop-1-enyl]amino]-2-methyl-3-prop-2-enoxypropane-2-thiol
SMILESC=CCOCC(C)(S)CN(N)/C=C(\N)COC
InChIInChI=1S/C11H23N3O2S/c1-4-5-16-9-11(2,17)8-14(13)6-10(12)7-15-3/h4,6,17H,1,5,7-9,12-13H2,2-3H3/b10-6-
InChIKeyOLQARWDWKOONQM-POHAHGRESA-N
MW261.39 g/mol
LogP0.50
Rot. Bonds9

About 1-[amino-[(Z)-2-amino-3-methoxyprop-1-enyl]amino]-2-methyl-3-prop-2-enoxypropane-2-thiol

1-[amino-[(Z)-2-amino-3-methoxyprop-1-enyl]amino]-2-methyl-3-prop-2-enoxypropane-2-thiol (PubChem CID 145160424) has the molecular formula C11H23N3O2S and a molecular weight of 261.39 g/mol. Its IUPAC name is 1-[amino-[(Z)-2-amino-3-methoxyprop-1-enyl]amino]-2-methyl-3-prop-2-enoxypropane-2-thiol.

Molecular Properties

Compound Name1-[amino-[(Z)-2-amino-3-methoxyprop-1-enyl]amino]-2-methyl-3-prop-2-enoxypropane-2-thiol
PubChem CID145160424
Molecular FormulaC11H23N3O2S
Molecular Weight261.39 g/mol
Exact Mass261.15
IUPAC Name1-[amino-[(Z)-2-amino-3-methoxyprop-1-enyl]amino]-2-methyl-3-prop-2-enoxypropane-2-thiol
SMILESC=CCOCC(C)(S)CN(N)/C=C(\N)COC
InChIInChI=1S/C11H23N3O2S/c1-4-5-16-9-11(2,17)8-14(13)6-10(12)7-15-3/h4,6,17H,1,5,7-9,12-13H2,2-3H3/b10-6-
InChIKeyOLQARWDWKOONQM-POHAHGRESA-N
XLogP0.50
TPSA73.74 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.39
LogP ≤ 50.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(Z)-1-[amino(3-methoxypropyl)amino]-3-methoxyprop-1-en-2-amine;ethane
CID 164586106
(Z)-1-[amino(3-methoxypropyl)amino]-3-methoxyprop-1-en-2-amine;ethane
CID 164586117
(Z)-1-[amino(2-prop-2-enoxyethyl)amino]-3-methoxyprop-1-en-2-amine
CID 145160420
(Z)-1-[amino(3-methoxypropyl)amino]-3-methoxyprop-1-en-2-amine
CID 164586107

Frequently Asked Questions

What is the IUPAC name of 1-[amino-[(Z)-2-amino-3-methoxyprop-1-enyl]amino]-2-methyl-3-prop-2-enoxypropane-2-thiol?
The IUPAC name of 1-[amino-[(Z)-2-amino-3-methoxyprop-1-enyl]amino]-2-methyl-3-prop-2-enoxypropane-2-thiol (CID 145160424) is 1-[amino-[(Z)-2-amino-3-methoxyprop-1-enyl]amino]-2-methyl-3-prop-2-enoxypropane-2-thiol.
What is the SMILES notation for 1-[amino-[(Z)-2-amino-3-methoxyprop-1-enyl]amino]-2-methyl-3-prop-2-enoxypropane-2-thiol?
The canonical SMILES for 1-[amino-[(Z)-2-amino-3-methoxyprop-1-enyl]amino]-2-methyl-3-prop-2-enoxypropane-2-thiol is C=CCOCC(C)(S)CN(N)/C=C(\N)COC.
What is the InChIKey of 1-[amino-[(Z)-2-amino-3-methoxyprop-1-enyl]amino]-2-methyl-3-prop-2-enoxypropane-2-thiol?
The InChIKey is OLQARWDWKOONQM-POHAHGRESA-N. The full InChI is InChI=1S/C11H23N3O2S/c1-4-5-16-9-11(2,17)8-14(13)6-10(12)7-15-3/h4,6,17H,1,5,7-9,12-13H2,2-3H3/b10-6-.
What are the key properties of 1-[amino-[(Z)-2-amino-3-methoxyprop-1-enyl]amino]-2-methyl-3-prop-2-enoxypropane-2-thiol?
1-[amino-[(Z)-2-amino-3-methoxyprop-1-enyl]amino]-2-methyl-3-prop-2-enoxypropane-2-thiol has a molecular weight of 261.39 g/mol, XLogP of 0.50, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[amino-[(Z)-2-amino-3-methoxyprop-1-enyl]amino]-2-methyl-3-prop-2-enoxypropane-2-thiol is sourced from PubChem (CID 145160424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).