(E)-N-[(5-chloro-2-hydroxyphenyl)carbamothioyl]-3-thiophen-2-ylprop-2-enamide

C14H11ClN2O2S2 — CID 6234868

IUPAC(E)-N-[(5-chloro-2-hydroxyphenyl)carbamothioyl]-3-thiophen-2-ylprop-2-enamide
SMILESO=C(/C=C/c1cccs1)NC(=S)Nc1cc(Cl)ccc1O
InChIInChI=1S/C14H11ClN2O2S2/c15-9-3-5-12(18)11(8-9)16-14(20)17-13(19)6-4-10-2-1-7-21-10/h1-8,18H,(H2,16,17,19,20)/b6-4+
InChIKeyDUOUIWVVAMKJQW-GQCTYLIASA-N
MW338.84 g/mol
LogP3.63
Rot. Bonds3

About (E)-N-[(5-chloro-2-hydroxyphenyl)carbamothioyl]-3-thiophen-2-ylprop-2-enamide

(E)-N-[(5-chloro-2-hydroxyphenyl)carbamothioyl]-3-thiophen-2-ylprop-2-enamide (PubChem CID 6234868) has the molecular formula C14H11ClN2O2S2 and a molecular weight of 338.84 g/mol. Its IUPAC name is (E)-N-[(5-chloro-2-hydroxyphenyl)carbamothioyl]-3-thiophen-2-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(5-chloro-2-hydroxyphenyl)carbamothioyl]-3-thiophen-2-ylprop-2-enamide
PubChem CID6234868
Molecular FormulaC14H11ClN2O2S2
Molecular Weight338.84 g/mol
Exact Mass338.00
IUPAC Name(E)-N-[(5-chloro-2-hydroxyphenyl)carbamothioyl]-3-thiophen-2-ylprop-2-enamide
SMILESO=C(/C=C/c1cccs1)NC(=S)Nc1cc(Cl)ccc1O
InChIInChI=1S/C14H11ClN2O2S2/c15-9-3-5-12(18)11(8-9)16-14(20)17-13(19)6-4-10-2-1-7-21-10/h1-8,18H,(H2,16,17,19,20)/b6-4+
InChIKeyDUOUIWVVAMKJQW-GQCTYLIASA-N
XLogP3.63
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.84
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[(3-chloro-4-fluorophenyl)carbamothioyl]-3-thiophen-2-ylprop-2-enamide
CID 4927312
N-[[(2,4-dichlorobenzoyl)amino]carbamothioyl]-3-thiophen-2-ylprop-2-enamide
CID 5208021
(E)-N-[(5-chloro-2-hydroxyphenyl)carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 6234864
N-[(5-chloro-2-hydroxyphenyl)carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 4942262
(E)-N-[5-chloro-2-(dimethylamino)phenyl]-3-thiophen-2-ylprop-2-enamide
CID 55336540
N-[[(3-chlorobenzoyl)amino]carbamothioyl]-3-thiophen-2-ylprop-2-enamide
CID 5208020
(Z)-N-(4-chloro-2-fluorophenyl)-3-thiophen-2-ylprop-2-enamide
CID 22306140
N-methyl-2-[[(E)-3-thiophen-2-ylprop-2-enoyl]carbamothioylamino]benzamide
CID 17354102
3-(4-chlorophenyl)-N-[(2-hydroxyphenyl)carbamothioyl]prop-2-enamide
CID 884280
(E)-N-[(2-ethoxyphenyl)carbamothioyl]-3-thiophen-2-ylprop-2-enamide
CID 1226916
N,N-dimethyl-2-(3-thiophen-2-ylprop-2-enoylcarbamothioylamino)benzamide
CID 4942669
3-(2,4-dichlorophenyl)-N-[(2-hydroxy-5-methylphenyl)carbamothioyl]prop-2-enamide
CID 1344675

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(5-chloro-2-hydroxyphenyl)carbamothioyl]-3-thiophen-2-ylprop-2-enamide?
The IUPAC name of (E)-N-[(5-chloro-2-hydroxyphenyl)carbamothioyl]-3-thiophen-2-ylprop-2-enamide (CID 6234868) is (E)-N-[(5-chloro-2-hydroxyphenyl)carbamothioyl]-3-thiophen-2-ylprop-2-enamide.
What is the SMILES notation for (E)-N-[(5-chloro-2-hydroxyphenyl)carbamothioyl]-3-thiophen-2-ylprop-2-enamide?
The canonical SMILES for (E)-N-[(5-chloro-2-hydroxyphenyl)carbamothioyl]-3-thiophen-2-ylprop-2-enamide is O=C(/C=C/c1cccs1)NC(=S)Nc1cc(Cl)ccc1O.
What is the InChIKey of (E)-N-[(5-chloro-2-hydroxyphenyl)carbamothioyl]-3-thiophen-2-ylprop-2-enamide?
The InChIKey is DUOUIWVVAMKJQW-GQCTYLIASA-N. The full InChI is InChI=1S/C14H11ClN2O2S2/c15-9-3-5-12(18)11(8-9)16-14(20)17-13(19)6-4-10-2-1-7-21-10/h1-8,18H,(H2,16,17,19,20)/b6-4+.
What are the key properties of (E)-N-[(5-chloro-2-hydroxyphenyl)carbamothioyl]-3-thiophen-2-ylprop-2-enamide?
(E)-N-[(5-chloro-2-hydroxyphenyl)carbamothioyl]-3-thiophen-2-ylprop-2-enamide has a molecular weight of 338.84 g/mol, XLogP of 3.63, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(5-chloro-2-hydroxyphenyl)carbamothioyl]-3-thiophen-2-ylprop-2-enamide is sourced from PubChem (CID 6234868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).