(E)-N-[(2,3-dimethylphenyl)carbamothioyl]-3-(4-fluorophenyl)prop-2-enamide

C18H17FN2OS — CID 6240063

IUPAC(E)-N-[(2,3-dimethylphenyl)carbamothioyl]-3-(4-fluorophenyl)prop-2-enamide
SMILESCc1cccc(NC(=S)NC(=O)/C=C/c2ccc(F)cc2)c1C
InChIInChI=1S/C18H17FN2OS/c1-12-4-3-5-16(13(12)2)20-18(23)21-17(22)11-8-14-6-9-15(19)10-7-14/h3-11H,1-2H3,(H2,20,21,22,23)/b11-8+
InChIKeyJWCQHBBBINYJCU-DHZHZOJOSA-N
MW328.41 g/mol
LogP3.97
Rot. Bonds3

About (E)-N-[(2,3-dimethylphenyl)carbamothioyl]-3-(4-fluorophenyl)prop-2-enamide

(E)-N-[(2,3-dimethylphenyl)carbamothioyl]-3-(4-fluorophenyl)prop-2-enamide (PubChem CID 6240063) has the molecular formula C18H17FN2OS and a molecular weight of 328.41 g/mol. Its IUPAC name is (E)-N-[(2,3-dimethylphenyl)carbamothioyl]-3-(4-fluorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(2,3-dimethylphenyl)carbamothioyl]-3-(4-fluorophenyl)prop-2-enamide
PubChem CID6240063
Molecular FormulaC18H17FN2OS
Molecular Weight328.41 g/mol
Exact Mass328.10
IUPAC Name(E)-N-[(2,3-dimethylphenyl)carbamothioyl]-3-(4-fluorophenyl)prop-2-enamide
SMILESCc1cccc(NC(=S)NC(=O)/C=C/c2ccc(F)cc2)c1C
InChIInChI=1S/C18H17FN2OS/c1-12-4-3-5-16(13(12)2)20-18(23)21-17(22)11-8-14-6-9-15(19)10-7-14/h3-11H,1-2H3,(H2,20,21,22,23)/b11-8+
InChIKeyJWCQHBBBINYJCU-DHZHZOJOSA-N
XLogP3.97
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(Z)-N-[(2,3-dimethylphenyl)carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 92949934
(E)-N-[(2,3-dimethylphenyl)carbamothioyl]-3-(4-nitrophenyl)prop-2-enamide
CID 17187184
N-[(2-methylphenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 786683
(E)-N-[(3-chloro-2-methylphenyl)carbamothioyl]-3-(4-chlorophenyl)prop-2-enamide
CID 1345426
N-[(2,3-dimethylphenyl)carbamothioyl]-3-naphthalen-1-ylprop-2-enamide
CID 3576339
(E)-3-(4-fluorophenyl)-N-[(2-hydroxy-5-methylphenyl)carbamothioyl]prop-2-enamide
CID 920860
N-tert-butyl-2-[3-(4-fluorophenyl)prop-2-enoylcarbamothioylamino]benzamide
CID 4936582
(E)-N-[(3-chloro-2-methylphenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 905189
(E)-3-(4-fluorophenyl)-N-(2-methylphenyl)prop-2-enamide
CID 875151
N-(2,3-dimethylphenyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 668253
N-[[[2-(2,6-dimethylphenoxy)acetyl]amino]carbamothioyl]-3-(4-fluorophenyl)prop-2-enamide
CID 4506280
N-benzyl-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]carbamothioylamino]benzamide
CID 6233688

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(2,3-dimethylphenyl)carbamothioyl]-3-(4-fluorophenyl)prop-2-enamide?
The IUPAC name of (E)-N-[(2,3-dimethylphenyl)carbamothioyl]-3-(4-fluorophenyl)prop-2-enamide (CID 6240063) is (E)-N-[(2,3-dimethylphenyl)carbamothioyl]-3-(4-fluorophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[(2,3-dimethylphenyl)carbamothioyl]-3-(4-fluorophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[(2,3-dimethylphenyl)carbamothioyl]-3-(4-fluorophenyl)prop-2-enamide is Cc1cccc(NC(=S)NC(=O)/C=C/c2ccc(F)cc2)c1C.
What is the InChIKey of (E)-N-[(2,3-dimethylphenyl)carbamothioyl]-3-(4-fluorophenyl)prop-2-enamide?
The InChIKey is JWCQHBBBINYJCU-DHZHZOJOSA-N. The full InChI is InChI=1S/C18H17FN2OS/c1-12-4-3-5-16(13(12)2)20-18(23)21-17(22)11-8-14-6-9-15(19)10-7-14/h3-11H,1-2H3,(H2,20,21,22,23)/b11-8+.
What are the key properties of (E)-N-[(2,3-dimethylphenyl)carbamothioyl]-3-(4-fluorophenyl)prop-2-enamide?
(E)-N-[(2,3-dimethylphenyl)carbamothioyl]-3-(4-fluorophenyl)prop-2-enamide has a molecular weight of 328.41 g/mol, XLogP of 3.97, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(2,3-dimethylphenyl)carbamothioyl]-3-(4-fluorophenyl)prop-2-enamide is sourced from PubChem (CID 6240063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).