N-[(E)-1-(diethylamino)ethylidenecarbamothioyl]benzamide

C14H19N3OS — CID 87663130

IUPACN-[(E)-1-(diethylamino)ethylidenecarbamothioyl]benzamide
SMILESCCN(CC)/C(C)=N/C(=S)NC(=O)c1ccccc1
InChIInChI=1S/C14H19N3OS/c1-4-17(5-2)11(3)15-14(19)16-13(18)12-9-7-6-8-10-12/h6-10H,4-5H2,1-3H3,(H,16,18,19)/b15-11+
InChIKeyDIRNGYZFNMDEIG-RVDMUPIBSA-N
MW277.39 g/mol
LogP2.46
Rot. Bonds3

About N-[(E)-1-(diethylamino)ethylidenecarbamothioyl]benzamide

N-[(E)-1-(diethylamino)ethylidenecarbamothioyl]benzamide (PubChem CID 87663130) has the molecular formula C14H19N3OS and a molecular weight of 277.39 g/mol. Its IUPAC name is N-[(E)-1-(diethylamino)ethylidenecarbamothioyl]benzamide.

Molecular Properties

Compound NameN-[(E)-1-(diethylamino)ethylidenecarbamothioyl]benzamide
PubChem CID87663130
Molecular FormulaC14H19N3OS
Molecular Weight277.39 g/mol
Exact Mass277.12
IUPAC NameN-[(E)-1-(diethylamino)ethylidenecarbamothioyl]benzamide
SMILESCCN(CC)/C(C)=N/C(=S)NC(=O)c1ccccc1
InChIInChI=1S/C14H19N3OS/c1-4-17(5-2)11(3)15-14(19)16-13(18)12-9-7-6-8-10-12/h6-10H,4-5H2,1-3H3,(H,16,18,19)/b15-11+
InChIKeyDIRNGYZFNMDEIG-RVDMUPIBSA-N
XLogP2.46
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[[diethylamino(phenyl)methylidene]carbamothioyl]benzamide
CID 90791019
N-[1-(diethylamino)ethylidenecarbamothioyl]furan-2-carboxamide
CID 91325011
[diethylamino(phenyl)methylidene]carbamothioylcarbamic acid
CID 173131051
N-ethylbenzamide
CID 160772566
1-N,3-N-bis(diethylcarbamoyl)benzene-1,3-dicarboxamide
CID 101037519
1-(benzenecarbonothioyl)-3,3-diethyl-1-methylurea
CID 13184586
N-ethylbenzamide;hydrochloride
CID 57444995
N-(benzoylcarbamothioyl)benzamide;ethene
CID 157078951
N-(diethylcarbamothioyl)-3-(2-phenoxyethoxy)benzamide
CID 4955234
N-(ethylcarbamoyl)benzamide
CID 23273840
N-[3-[benzyl(ethyl)amino]-3-oxopropyl]benzamide
CID 17154440
N-[(E)-2-acetyl-3-hydroxybut-2-enethioyl]benzamide
CID 137331268

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-(diethylamino)ethylidenecarbamothioyl]benzamide?
The IUPAC name of N-[(E)-1-(diethylamino)ethylidenecarbamothioyl]benzamide (CID 87663130) is N-[(E)-1-(diethylamino)ethylidenecarbamothioyl]benzamide.
What is the SMILES notation for N-[(E)-1-(diethylamino)ethylidenecarbamothioyl]benzamide?
The canonical SMILES for N-[(E)-1-(diethylamino)ethylidenecarbamothioyl]benzamide is CCN(CC)/C(C)=N/C(=S)NC(=O)c1ccccc1.
What is the InChIKey of N-[(E)-1-(diethylamino)ethylidenecarbamothioyl]benzamide?
The InChIKey is DIRNGYZFNMDEIG-RVDMUPIBSA-N. The full InChI is InChI=1S/C14H19N3OS/c1-4-17(5-2)11(3)15-14(19)16-13(18)12-9-7-6-8-10-12/h6-10H,4-5H2,1-3H3,(H,16,18,19)/b15-11+.
What are the key properties of N-[(E)-1-(diethylamino)ethylidenecarbamothioyl]benzamide?
N-[(E)-1-(diethylamino)ethylidenecarbamothioyl]benzamide has a molecular weight of 277.39 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-(diethylamino)ethylidenecarbamothioyl]benzamide is sourced from PubChem (CID 87663130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).