N-[(Z)-1-iodo-2-methyl-3-(methylamino)prop-1-enyl]ethanethioamide

C7H13IN2S — CID 135275872

IUPACN-[(Z)-1-iodo-2-methyl-3-(methylamino)prop-1-enyl]ethanethioamide
SMILESCNC/C(C)=C(\I)NC(C)=S
InChIInChI=1S/C7H13IN2S/c1-5(4-9-3)7(8)10-6(2)11/h9H,4H2,1-3H3,(H,10,11)/b7-5+
InChIKeyFRPGJDSZXGOBBA-FNORWQNLSA-N
MW284.17 g/mol
LogP1.81
Rot. Bonds3

About N-[(Z)-1-iodo-2-methyl-3-(methylamino)prop-1-enyl]ethanethioamide

N-[(Z)-1-iodo-2-methyl-3-(methylamino)prop-1-enyl]ethanethioamide (PubChem CID 135275872) has the molecular formula C7H13IN2S and a molecular weight of 284.17 g/mol. Its IUPAC name is N-[(Z)-1-iodo-2-methyl-3-(methylamino)prop-1-enyl]ethanethioamide.

Molecular Properties

Compound NameN-[(Z)-1-iodo-2-methyl-3-(methylamino)prop-1-enyl]ethanethioamide
PubChem CID135275872
Molecular FormulaC7H13IN2S
Molecular Weight284.17 g/mol
Exact Mass283.98
IUPAC NameN-[(Z)-1-iodo-2-methyl-3-(methylamino)prop-1-enyl]ethanethioamide
SMILESCNC/C(C)=C(\I)NC(C)=S
InChIInChI=1S/C7H13IN2S/c1-5(4-9-3)7(8)10-6(2)11/h9H,4H2,1-3H3,(H,10,11)/b7-5+
InChIKeyFRPGJDSZXGOBBA-FNORWQNLSA-N
XLogP1.81
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.17
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-iodo-2-methyl-3-(methylamino)prop-1-enyl]ethanethioamide?
The IUPAC name of N-[(Z)-1-iodo-2-methyl-3-(methylamino)prop-1-enyl]ethanethioamide (CID 135275872) is N-[(Z)-1-iodo-2-methyl-3-(methylamino)prop-1-enyl]ethanethioamide.
What is the SMILES notation for N-[(Z)-1-iodo-2-methyl-3-(methylamino)prop-1-enyl]ethanethioamide?
The canonical SMILES for N-[(Z)-1-iodo-2-methyl-3-(methylamino)prop-1-enyl]ethanethioamide is CNC/C(C)=C(\I)NC(C)=S.
What is the InChIKey of N-[(Z)-1-iodo-2-methyl-3-(methylamino)prop-1-enyl]ethanethioamide?
The InChIKey is FRPGJDSZXGOBBA-FNORWQNLSA-N. The full InChI is InChI=1S/C7H13IN2S/c1-5(4-9-3)7(8)10-6(2)11/h9H,4H2,1-3H3,(H,10,11)/b7-5+.
What are the key properties of N-[(Z)-1-iodo-2-methyl-3-(methylamino)prop-1-enyl]ethanethioamide?
N-[(Z)-1-iodo-2-methyl-3-(methylamino)prop-1-enyl]ethanethioamide has a molecular weight of 284.17 g/mol, XLogP of 1.81, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-iodo-2-methyl-3-(methylamino)prop-1-enyl]ethanethioamide is sourced from PubChem (CID 135275872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).