N-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]methanethioamide

C9H13NS — CID 142516720

IUPACN-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]methanethioamide
SMILESC=C/C=C(\C=C/C)CNC=S
InChIInChI=1S/C9H13NS/c1-3-5-9(6-4-2)7-10-8-11/h3-6,8H,1,7H2,2H3,(H,10,11)/b6-4-,9-5+
InChIKeyVHFZOYMDRTZBJG-QUNSIMLLSA-N
MW167.28 g/mol
LogP2.22
Rot. Bonds5

About N-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]methanethioamide

N-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]methanethioamide (PubChem CID 142516720) has the molecular formula C9H13NS and a molecular weight of 167.28 g/mol. Its IUPAC name is N-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]methanethioamide.

Molecular Properties

Compound NameN-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]methanethioamide
PubChem CID142516720
Molecular FormulaC9H13NS
Molecular Weight167.28 g/mol
Exact Mass167.08
IUPAC NameN-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]methanethioamide
SMILESC=C/C=C(\C=C/C)CNC=S
InChIInChI=1S/C9H13NS/c1-3-5-9(6-4-2)7-10-8-11/h3-6,8H,1,7H2,2H3,(H,10,11)/b6-4-,9-5+
InChIKeyVHFZOYMDRTZBJG-QUNSIMLLSA-N
XLogP2.22
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.28
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3,5-Dimethyl-1,2-dihydropyridine-2-thione
CID 18731626
N-[(Z,3E)-3-ethylidene-6-fluorohex-4-en-2-yl]methanethioamide
CID 142153689
3-ethyl-5-methyl-1H-pyridine-2-thione
CID 20083037
5-ethyl-3-methyl-1H-pyridine-2-thione
CID 20083043
(2E)-N-methyl-2-[(Z)-prop-1-enyl]penta-2,4-dien-1-amine
CID 87199513
(2E,3Z)-2-ethylidene-N-methylhexa-3,5-dien-1-amine
CID 88223558
(Z,2E)-2-ethylidene-N-methylpent-3-en-1-amine
CID 88225011
CID 88578830
CID 88578830
(3Z)-N-methyl-2-methylidenehexa-3,5-dien-1-amine
CID 89259714
(3Z,5Z)-N-methyl-2-methylidenehepta-3,5-dien-1-amine
CID 89431220
N-methyl-2-methylidenehexa-3,5-dien-1-amine
CID 90893908
N-(3-methylhepta-3,5-dien-2-yl)methanethioamide
CID 90953180

Frequently Asked Questions

What is the IUPAC name of N-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]methanethioamide?
The IUPAC name of N-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]methanethioamide (CID 142516720) is N-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]methanethioamide.
What is the SMILES notation for N-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]methanethioamide?
The canonical SMILES for N-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]methanethioamide is C=C/C=C(\C=C/C)CNC=S.
What is the InChIKey of N-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]methanethioamide?
The InChIKey is VHFZOYMDRTZBJG-QUNSIMLLSA-N. The full InChI is InChI=1S/C9H13NS/c1-3-5-9(6-4-2)7-10-8-11/h3-6,8H,1,7H2,2H3,(H,10,11)/b6-4-,9-5+.
What are the key properties of N-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]methanethioamide?
N-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]methanethioamide has a molecular weight of 167.28 g/mol, XLogP of 2.22, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]methanethioamide is sourced from PubChem (CID 142516720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).