N-(2-oxoheptylidene)methanethioamide

C8H13NOS — CID 123156883

IUPACN-(2-oxoheptylidene)methanethioamide
SMILESCCCCCC(=O)/C=N/C=S
InChIInChI=1S/C8H13NOS/c1-2-3-4-5-8(10)6-9-7-11/h6-7H,2-5H2,1H3/b9-6+
InChIKeyBXOIMYUZXHWPAH-RMKNXTFCSA-N
MW171.27 g/mol
LogP2.16
Rot. Bonds6

About N-(2-oxoheptylidene)methanethioamide

N-(2-oxoheptylidene)methanethioamide (PubChem CID 123156883) has the molecular formula C8H13NOS and a molecular weight of 171.27 g/mol. Its IUPAC name is N-(2-oxoheptylidene)methanethioamide.

Molecular Properties

Compound NameN-(2-oxoheptylidene)methanethioamide
PubChem CID123156883
Molecular FormulaC8H13NOS
Molecular Weight171.27 g/mol
Exact Mass171.07
IUPAC NameN-(2-oxoheptylidene)methanethioamide
SMILESCCCCCC(=O)/C=N/C=S
InChIInChI=1S/C8H13NOS/c1-2-3-4-5-8(10)6-9-7-11/h6-7H,2-5H2,1H3/b9-6+
InChIKeyBXOIMYUZXHWPAH-RMKNXTFCSA-N
XLogP2.16
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.27
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(7E,9E)-henicosa-7,9-diene-6,11-dione
CID 56936226
nonadec-1-en-3-one
CID 3326465
tritriacont-1-en-3-one
CID 153436316
nonatriacontane-16,17-dione
CID 175447711
octadecane-9,10-dione
CID 10902085
1-N',9-N'-di(heptanoyl)nonanedihydrazide
CID 154340616
N-decanoyldecanamide
CID 87914075
(E)-1-bromooct-1-en-3-one
CID 11790338
(E)-3-methyldodec-2-en-4-one
CID 102121544
tridec-2-en-4-one
CID 3025768
(E)-undec-2-en-4-one
CID 11550066
undec-2-en-4-one
CID 54475106

Frequently Asked Questions

What is the IUPAC name of N-(2-oxoheptylidene)methanethioamide?
The IUPAC name of N-(2-oxoheptylidene)methanethioamide (CID 123156883) is N-(2-oxoheptylidene)methanethioamide.
What is the SMILES notation for N-(2-oxoheptylidene)methanethioamide?
The canonical SMILES for N-(2-oxoheptylidene)methanethioamide is CCCCCC(=O)/C=N/C=S.
What is the InChIKey of N-(2-oxoheptylidene)methanethioamide?
The InChIKey is BXOIMYUZXHWPAH-RMKNXTFCSA-N. The full InChI is InChI=1S/C8H13NOS/c1-2-3-4-5-8(10)6-9-7-11/h6-7H,2-5H2,1H3/b9-6+.
What are the key properties of N-(2-oxoheptylidene)methanethioamide?
N-(2-oxoheptylidene)methanethioamide has a molecular weight of 171.27 g/mol, XLogP of 2.16, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-oxoheptylidene)methanethioamide is sourced from PubChem (CID 123156883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).