(Z)-3-methyl-5-(methylamino)-2-methylidenepent-3-enethioamide

C8H14N2S — CID 139572222

IUPAC(Z)-3-methyl-5-(methylamino)-2-methylidenepent-3-enethioamide
SMILESC=C(C(N)=S)/C(C)=C\CNC
InChIInChI=1S/C8H14N2S/c1-6(4-5-10-3)7(2)8(9)11/h4,10H,2,5H2,1,3H3,(H2,9,11)/b6-4-
InChIKeyKGXOEMRXGKAOEG-XQRVVYSFSA-N
MW170.28 g/mol
LogP0.99
Rot. Bonds4

About (Z)-3-methyl-5-(methylamino)-2-methylidenepent-3-enethioamide

(Z)-3-methyl-5-(methylamino)-2-methylidenepent-3-enethioamide (PubChem CID 139572222) has the molecular formula C8H14N2S and a molecular weight of 170.28 g/mol. Its IUPAC name is (Z)-3-methyl-5-(methylamino)-2-methylidenepent-3-enethioamide.

Molecular Properties

Compound Name(Z)-3-methyl-5-(methylamino)-2-methylidenepent-3-enethioamide
PubChem CID139572222
Molecular FormulaC8H14N2S
Molecular Weight170.28 g/mol
Exact Mass170.09
IUPAC Name(Z)-3-methyl-5-(methylamino)-2-methylidenepent-3-enethioamide
SMILESC=C(C(N)=S)/C(C)=C\CNC
InChIInChI=1S/C8H14N2S/c1-6(4-5-10-3)7(2)8(9)11/h4,10H,2,5H2,1,3H3,(H2,9,11)/b6-4-
InChIKeyKGXOEMRXGKAOEG-XQRVVYSFSA-N
XLogP0.99
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.28
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-methyl-5-(methylamino)-2-methylidenepent-3-enethioamide?
The IUPAC name of (Z)-3-methyl-5-(methylamino)-2-methylidenepent-3-enethioamide (CID 139572222) is (Z)-3-methyl-5-(methylamino)-2-methylidenepent-3-enethioamide.
What is the SMILES notation for (Z)-3-methyl-5-(methylamino)-2-methylidenepent-3-enethioamide?
The canonical SMILES for (Z)-3-methyl-5-(methylamino)-2-methylidenepent-3-enethioamide is C=C(C(N)=S)/C(C)=C\CNC.
What is the InChIKey of (Z)-3-methyl-5-(methylamino)-2-methylidenepent-3-enethioamide?
The InChIKey is KGXOEMRXGKAOEG-XQRVVYSFSA-N. The full InChI is InChI=1S/C8H14N2S/c1-6(4-5-10-3)7(2)8(9)11/h4,10H,2,5H2,1,3H3,(H2,9,11)/b6-4-.
What are the key properties of (Z)-3-methyl-5-(methylamino)-2-methylidenepent-3-enethioamide?
(Z)-3-methyl-5-(methylamino)-2-methylidenepent-3-enethioamide has a molecular weight of 170.28 g/mol, XLogP of 0.99, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-methyl-5-(methylamino)-2-methylidenepent-3-enethioamide is sourced from PubChem (CID 139572222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).