[diethylamino(phenyl)methylidene]carbamothioylcarbamic acid

C13H17N3O2S — CID 173131051

IUPAC[diethylamino(phenyl)methylidene]carbamothioylcarbamic acid
SMILESCCN(CC)C(=NC(=S)NC(=O)O)c1ccccc1
InChIInChI=1S/C13H17N3O2S/c1-3-16(4-2)11(10-8-6-5-7-9-10)14-12(19)15-13(17)18/h5-9H,3-4H2,1-2H3,(H,15,19)(H,17,18)
InChIKeyKJWJPIOWVSPOCB-UHFFFAOYSA-N
MW279.37 g/mol
LogP2.33
Rot. Bonds3

About [diethylamino(phenyl)methylidene]carbamothioylcarbamic acid

[diethylamino(phenyl)methylidene]carbamothioylcarbamic acid (PubChem CID 173131051) has the molecular formula C13H17N3O2S and a molecular weight of 279.37 g/mol. Its IUPAC name is [diethylamino(phenyl)methylidene]carbamothioylcarbamic acid.

Molecular Properties

Compound Name[diethylamino(phenyl)methylidene]carbamothioylcarbamic acid
PubChem CID173131051
Molecular FormulaC13H17N3O2S
Molecular Weight279.37 g/mol
Exact Mass279.10
IUPAC Name[diethylamino(phenyl)methylidene]carbamothioylcarbamic acid
SMILESCCN(CC)C(=NC(=S)NC(=O)O)c1ccccc1
InChIInChI=1S/C13H17N3O2S/c1-3-16(4-2)11(10-8-6-5-7-9-10)14-12(19)15-13(17)18/h5-9H,3-4H2,1-2H3,(H,15,19)(H,17,18)
InChIKeyKJWJPIOWVSPOCB-UHFFFAOYSA-N
XLogP2.33
TPSA64.93 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.37
LogP ≤ 52.33
H-Bond Donors ≤ 52
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'}

Analyze [diethylamino(phenyl)methylidene]carbamothioylcarbamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[diethylamino(phenyl)methylidene]carbamothioyl]benzamide
CID 90791019
N-[(E)-1-(diethylamino)ethylidenecarbamothioyl]benzamide
CID 87663130
1-(benzenecarbonothioyl)-3,3-diethyl-1-methylurea
CID 13184586
2-[[(E)-N-(diethylcarbamothioyl)-C-phenylcarbonimidoyl]amino]benzoic acid
CID 139127842
2-(diethylamino)-N-phenyl-2-sulfanylideneacetamide
CID 4517186
N'-[4-[4-[[diethylamino(phenyl)methylidene]amino]phenyl]sulfonylphenyl]-N,N-diethylbenzenecarboximidamide
CID 58753464
CID 174412487
CID 174412487
(E)-N,N-diethyl-3-methyl-4-oxo-4-phenyl-2-trimethylsilylbut-2-enethioamide
CID 102083408
N-ethyl-N-[2-(ethylamino)ethyl]benzamide
CID 12892915
2-(diethylamino)-N-(2-methylphenyl)-2-sulfanylideneacetamide
CID 56694544
ethyl(phenacyl)carbamic acid
CID 70573901
N-[1-(diethylamino)ethylidenecarbamothioyl]furan-2-carboxamide
CID 91325011

Frequently Asked Questions

What is the IUPAC name of [diethylamino(phenyl)methylidene]carbamothioylcarbamic acid?
The IUPAC name of [diethylamino(phenyl)methylidene]carbamothioylcarbamic acid (CID 173131051) is [diethylamino(phenyl)methylidene]carbamothioylcarbamic acid.
What is the SMILES notation for [diethylamino(phenyl)methylidene]carbamothioylcarbamic acid?
The canonical SMILES for [diethylamino(phenyl)methylidene]carbamothioylcarbamic acid is CCN(CC)C(=NC(=S)NC(=O)O)c1ccccc1.
What is the InChIKey of [diethylamino(phenyl)methylidene]carbamothioylcarbamic acid?
The InChIKey is KJWJPIOWVSPOCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2S/c1-3-16(4-2)11(10-8-6-5-7-9-10)14-12(19)15-13(17)18/h5-9H,3-4H2,1-2H3,(H,15,19)(H,17,18).
What are the key properties of [diethylamino(phenyl)methylidene]carbamothioylcarbamic acid?
[diethylamino(phenyl)methylidene]carbamothioylcarbamic acid has a molecular weight of 279.37 g/mol, XLogP of 2.33, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [diethylamino(phenyl)methylidene]carbamothioylcarbamic acid is sourced from PubChem (CID 173131051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).