N-[(1E,3E)-1-(methanethioylamino)hexa-1,3,5-trien-3-yl]benzamide

C14H14N2OS — CID 130413292

IUPACN-[(1E,3E)-1-(methanethioylamino)hexa-1,3,5-trien-3-yl]benzamide
SMILESC=C/C=C(\C=C\NC=S)NC(=O)c1ccccc1
InChIInChI=1S/C14H14N2OS/c1-2-6-13(9-10-15-11-18)16-14(17)12-7-4-3-5-8-12/h2-11H,1H2,(H,15,18)(H,16,17)/b10-9+,13-6+
InChIKeyXTPROGJIYPRGFJ-SLJQOXHMSA-N
MW258.35 g/mol
LogP2.55
Rot. Bonds6

About N-[(1E,3E)-1-(methanethioylamino)hexa-1,3,5-trien-3-yl]benzamide

N-[(1E,3E)-1-(methanethioylamino)hexa-1,3,5-trien-3-yl]benzamide (PubChem CID 130413292) has the molecular formula C14H14N2OS and a molecular weight of 258.35 g/mol. Its IUPAC name is N-[(1E,3E)-1-(methanethioylamino)hexa-1,3,5-trien-3-yl]benzamide.

Molecular Properties

Compound NameN-[(1E,3E)-1-(methanethioylamino)hexa-1,3,5-trien-3-yl]benzamide
PubChem CID130413292
Molecular FormulaC14H14N2OS
Molecular Weight258.35 g/mol
Exact Mass258.08
IUPAC NameN-[(1E,3E)-1-(methanethioylamino)hexa-1,3,5-trien-3-yl]benzamide
SMILESC=C/C=C(\C=C\NC=S)NC(=O)c1ccccc1
InChIInChI=1S/C14H14N2OS/c1-2-6-13(9-10-15-11-18)16-14(17)12-7-4-3-5-8-12/h2-11H,1H2,(H,15,18)(H,16,17)/b10-9+,13-6+
InChIKeyXTPROGJIYPRGFJ-SLJQOXHMSA-N
XLogP2.55
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.35
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-penta-1,3-dien-3-ylbenzamide
CID 76693459
N-[(3E)-4-(methanethioylamino)buta-1,3-dien-2-yl]pyridine-4-carboxamide
CID 130413370
2-benzamidopenta-2,4-dienoic acid
CID 87146493
N-hexa-1,3,5-trien-2-ylbenzamide
CID 123631469
ethene;N-[(2E,4Z)-hexa-2,4-dien-3-yl]benzamide
CID 142217510
N-(benzoylcarbamothioyl)benzamide;ethene
CID 157078951
N-(3,3-dimethylbut-1-enyl)benzamide
CID 134831914
(2Z)-2-benzoylpenta-2,4-dienethial
CID 146179532
N-[(Z)-3-oxo-3-phenylprop-1-enyl]benzamide
CID 102308068
methyl (2E)-2-phenylpenta-2,4-dienoate
CID 102389363
methyl 2-phenylpenta-2,4-dienoate
CID 73023142
N-[(Z)-2-benzamido-1,2-diphenylethenyl]benzamide
CID 2749417

Frequently Asked Questions

What is the IUPAC name of N-[(1E,3E)-1-(methanethioylamino)hexa-1,3,5-trien-3-yl]benzamide?
The IUPAC name of N-[(1E,3E)-1-(methanethioylamino)hexa-1,3,5-trien-3-yl]benzamide (CID 130413292) is N-[(1E,3E)-1-(methanethioylamino)hexa-1,3,5-trien-3-yl]benzamide.
What is the SMILES notation for N-[(1E,3E)-1-(methanethioylamino)hexa-1,3,5-trien-3-yl]benzamide?
The canonical SMILES for N-[(1E,3E)-1-(methanethioylamino)hexa-1,3,5-trien-3-yl]benzamide is C=C/C=C(\C=C\NC=S)NC(=O)c1ccccc1.
What is the InChIKey of N-[(1E,3E)-1-(methanethioylamino)hexa-1,3,5-trien-3-yl]benzamide?
The InChIKey is XTPROGJIYPRGFJ-SLJQOXHMSA-N. The full InChI is InChI=1S/C14H14N2OS/c1-2-6-13(9-10-15-11-18)16-14(17)12-7-4-3-5-8-12/h2-11H,1H2,(H,15,18)(H,16,17)/b10-9+,13-6+.
What are the key properties of N-[(1E,3E)-1-(methanethioylamino)hexa-1,3,5-trien-3-yl]benzamide?
N-[(1E,3E)-1-(methanethioylamino)hexa-1,3,5-trien-3-yl]benzamide has a molecular weight of 258.35 g/mol, XLogP of 2.55, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1E,3E)-1-(methanethioylamino)hexa-1,3,5-trien-3-yl]benzamide is sourced from PubChem (CID 130413292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).