(Z)-N-carbamothioyl-2-cyano-3-methyloct-2-enamide

C11H17N3OS — CID 6089154

IUPAC(Z)-N-carbamothioyl-2-cyano-3-methyloct-2-enamide
SMILESCCCCC/C(C)=C(/C#N)C(=O)NC(N)=S
InChIInChI=1S/C11H17N3OS/c1-3-4-5-6-8(2)9(7-12)10(15)14-11(13)16/h3-6H2,1-2H3,(H3,13,14,15,16)/b9-8-
InChIKeyIMKIRBUHGADSER-HJWRWDBZSA-N
MW239.34 g/mol
LogP1.77
Rot. Bonds5

About (Z)-N-carbamothioyl-2-cyano-3-methyloct-2-enamide

(Z)-N-carbamothioyl-2-cyano-3-methyloct-2-enamide (PubChem CID 6089154) has the molecular formula C11H17N3OS and a molecular weight of 239.34 g/mol. Its IUPAC name is (Z)-N-carbamothioyl-2-cyano-3-methyloct-2-enamide.

Molecular Properties

Compound Name(Z)-N-carbamothioyl-2-cyano-3-methyloct-2-enamide
PubChem CID6089154
Molecular FormulaC11H17N3OS
Molecular Weight239.34 g/mol
Exact Mass239.11
IUPAC Name(Z)-N-carbamothioyl-2-cyano-3-methyloct-2-enamide
SMILESCCCCC/C(C)=C(/C#N)C(=O)NC(N)=S
InChIInChI=1S/C11H17N3OS/c1-3-4-5-6-8(2)9(7-12)10(15)14-11(13)16/h3-6H2,1-2H3,(H3,13,14,15,16)/b9-8-
InChIKeyIMKIRBUHGADSER-HJWRWDBZSA-N
XLogP1.77
TPSA78.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-carbamothioylhexadecanamide;N-carbamothioyloctadecanamide;(E)-N-carbamothioyloctadec-9-enamide;N-carbamothioyltetradecanamide
CID 5474175
(E)-N-carbamothioyloctadec-9-enamide
CID 5474176
henicosanoyl cyanide
CID 54273514
3-methyloctadec-2-en-2-amine
CID 87741791
octadecanoic acid;thiourea
CID 159716249
N-cyanododecanamide;zinc
CID 88641506
CID 87899207
CID 87899207
tetradecanamide
CID 175692014
nonacosanamide
CID 21105912
tetrapentacontanamide
CID 139682680
8,9-dimethylhexadec-8-ene
CID 140717938
dodecanamide;N-methylmethanamine
CID 159337435

Frequently Asked Questions

What is the IUPAC name of (Z)-N-carbamothioyl-2-cyano-3-methyloct-2-enamide?
The IUPAC name of (Z)-N-carbamothioyl-2-cyano-3-methyloct-2-enamide (CID 6089154) is (Z)-N-carbamothioyl-2-cyano-3-methyloct-2-enamide.
What is the SMILES notation for (Z)-N-carbamothioyl-2-cyano-3-methyloct-2-enamide?
The canonical SMILES for (Z)-N-carbamothioyl-2-cyano-3-methyloct-2-enamide is CCCCC/C(C)=C(/C#N)C(=O)NC(N)=S.
What is the InChIKey of (Z)-N-carbamothioyl-2-cyano-3-methyloct-2-enamide?
The InChIKey is IMKIRBUHGADSER-HJWRWDBZSA-N. The full InChI is InChI=1S/C11H17N3OS/c1-3-4-5-6-8(2)9(7-12)10(15)14-11(13)16/h3-6H2,1-2H3,(H3,13,14,15,16)/b9-8-.
What are the key properties of (Z)-N-carbamothioyl-2-cyano-3-methyloct-2-enamide?
(Z)-N-carbamothioyl-2-cyano-3-methyloct-2-enamide has a molecular weight of 239.34 g/mol, XLogP of 1.77, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-carbamothioyl-2-cyano-3-methyloct-2-enamide is sourced from PubChem (CID 6089154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).