N-[(2Z,5E)-hepta-2,5-dien-2-yl]methanethioamide

C8H13NS — CID 138509423

IUPACN-[(2Z,5E)-hepta-2,5-dien-2-yl]methanethioamide
SMILESC/C=C/C/C=C(/C)NC=S
InChIInChI=1S/C8H13NS/c1-3-4-5-6-8(2)9-7-10/h3-4,6-7H,5H2,1-2H3,(H,9,10)/b4-3+,8-6-
InChIKeyNHZBJRTZQSQALI-MVJHVNNNSA-N
MW155.27 g/mol
LogP2.40
Rot. Bonds4

About N-[(2Z,5E)-hepta-2,5-dien-2-yl]methanethioamide

N-[(2Z,5E)-hepta-2,5-dien-2-yl]methanethioamide (PubChem CID 138509423) has the molecular formula C8H13NS and a molecular weight of 155.27 g/mol. Its IUPAC name is N-[(2Z,5E)-hepta-2,5-dien-2-yl]methanethioamide.

Molecular Properties

Compound NameN-[(2Z,5E)-hepta-2,5-dien-2-yl]methanethioamide
PubChem CID138509423
Molecular FormulaC8H13NS
Molecular Weight155.27 g/mol
Exact Mass155.08
IUPAC NameN-[(2Z,5E)-hepta-2,5-dien-2-yl]methanethioamide
SMILESC/C=C/C/C=C(/C)NC=S
InChIInChI=1S/C8H13NS/c1-3-4-5-6-8(2)9-7-10/h3-4,6-7H,5H2,1-2H3,(H,9,10)/b4-3+,8-6-
InChIKeyNHZBJRTZQSQALI-MVJHVNNNSA-N
XLogP2.40
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.27
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[(2E,5Z)-hepta-2,5-dien-2-yl]-2-phenylcyclohepta-1,3,6-trien-1-amine
CID 144624134
3-ethenylocta-1,3,6-triene
CID 151118593
hepta-2,5-diene;rhodium
CID 159015179
ethane;(2Z,5Z)-hepta-2,5-diene
CID 142853970
N-[(3E,6Z)-octa-3,6-dien-1-yn-3-yl]formamide
CID 142950097
(2Z,5E)-6-fluoroocta-2,5-diene
CID 142845543
4-[(2E)-hepta-2,5-dien-2-yl]-2-methyl-2H-imidazole
CID 123513203
3-methylhepta-2,5-dien-1-ol
CID 167443292
8-methylnona-2,4,7-triene
CID 152746418
(4Z,7Z)-2-methylnona-2,4,7-triene
CID 144748240
(2Z,4E,6Z,9Z)-4,5-dimethylundeca-2,4,6,9-tetraene
CID 142044240
(2Z)-6-ethoxyocta-2,5-diene
CID 143636508

Frequently Asked Questions

What is the IUPAC name of N-[(2Z,5E)-hepta-2,5-dien-2-yl]methanethioamide?
The IUPAC name of N-[(2Z,5E)-hepta-2,5-dien-2-yl]methanethioamide (CID 138509423) is N-[(2Z,5E)-hepta-2,5-dien-2-yl]methanethioamide.
What is the SMILES notation for N-[(2Z,5E)-hepta-2,5-dien-2-yl]methanethioamide?
The canonical SMILES for N-[(2Z,5E)-hepta-2,5-dien-2-yl]methanethioamide is C/C=C/C/C=C(/C)NC=S.
What is the InChIKey of N-[(2Z,5E)-hepta-2,5-dien-2-yl]methanethioamide?
The InChIKey is NHZBJRTZQSQALI-MVJHVNNNSA-N. The full InChI is InChI=1S/C8H13NS/c1-3-4-5-6-8(2)9-7-10/h3-4,6-7H,5H2,1-2H3,(H,9,10)/b4-3+,8-6-.
What are the key properties of N-[(2Z,5E)-hepta-2,5-dien-2-yl]methanethioamide?
N-[(2Z,5E)-hepta-2,5-dien-2-yl]methanethioamide has a molecular weight of 155.27 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2Z,5E)-hepta-2,5-dien-2-yl]methanethioamide is sourced from PubChem (CID 138509423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).