N-[[2-chloro-5-(trifluoromethyl)phenyl]carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide

C17H11ClF3N3O3S — CID 2904522

IUPACN-[[2-chloro-5-(trifluoromethyl)phenyl]carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide
SMILESO=C(C=Cc1cccc([N+](=O)[O-])c1)NC(=S)Nc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C17H11ClF3N3O3S/c18-13-6-5-11(17(19,20)21)9-14(13)22-16(28)23-15(25)7-4-10-2-1-3-12(8-10)24(26)27/h1-9H,(H2,22,23,25,28)
InChIKeyMQNFUMPWQTWNJH-UHFFFAOYSA-N
MW429.81 g/mol
LogP4.79
Rot. Bonds4

About N-[[2-chloro-5-(trifluoromethyl)phenyl]carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide

N-[[2-chloro-5-(trifluoromethyl)phenyl]carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide (PubChem CID 2904522) has the molecular formula C17H11ClF3N3O3S and a molecular weight of 429.81 g/mol. Its IUPAC name is N-[[2-chloro-5-(trifluoromethyl)phenyl]carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound NameN-[[2-chloro-5-(trifluoromethyl)phenyl]carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide
PubChem CID2904522
Molecular FormulaC17H11ClF3N3O3S
Molecular Weight429.81 g/mol
Exact Mass429.02
IUPAC NameN-[[2-chloro-5-(trifluoromethyl)phenyl]carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide
SMILESO=C(C=Cc1cccc([N+](=O)[O-])c1)NC(=S)Nc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C17H11ClF3N3O3S/c18-13-6-5-11(17(19,20)21)9-14(13)22-16(28)23-15(25)7-4-10-2-1-3-12(8-10)24(26)27/h1-9H,(H2,22,23,25,28)
InChIKeyMQNFUMPWQTWNJH-UHFFFAOYSA-N
XLogP4.79
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.81
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-chloro-3-[3-(3-nitrophenyl)prop-2-enoylcarbamothioylamino]benzoic acid
CID 2939970
(E)-N-[(2,3-dichlorophenyl)carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide
CID 17176230
(E)-N-[(4-chloro-3-nitrophenyl)carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide
CID 17176170
(E)-N-[(3,5-dimethylphenyl)carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide
CID 17176178
3-(3-nitrophenyl)-N-(phenylcarbamothioyl)prop-2-enamide
CID 884662
4-chloro-3-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzoic acid
CID 23292109
(E)-N-[(2-cyanophenyl)carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide
CID 17176173
(E)-N-[(2-hydroxy-5-methylphenyl)carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide
CID 17176185
(E)-N-[(3-chloro-4-methoxyphenyl)carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide
CID 6079033
3,5-dichloro-2-[3-(3-nitrophenyl)prop-2-enoylcarbamothioylamino]benzoic acid
CID 3286533
N-(3-acetamido-4-chlorophenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 103598612
(E)-N-[2-chloro-5-(trifluoromethyl)phenyl]-3-phenylprop-2-enamide
CID 874240

Frequently Asked Questions

What is the IUPAC name of N-[[2-chloro-5-(trifluoromethyl)phenyl]carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide?
The IUPAC name of N-[[2-chloro-5-(trifluoromethyl)phenyl]carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide (CID 2904522) is N-[[2-chloro-5-(trifluoromethyl)phenyl]carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide.
What is the SMILES notation for N-[[2-chloro-5-(trifluoromethyl)phenyl]carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide?
The canonical SMILES for N-[[2-chloro-5-(trifluoromethyl)phenyl]carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide is O=C(C=Cc1cccc([N+](=O)[O-])c1)NC(=S)Nc1cc(C(F)(F)F)ccc1Cl.
What is the InChIKey of N-[[2-chloro-5-(trifluoromethyl)phenyl]carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide?
The InChIKey is MQNFUMPWQTWNJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClF3N3O3S/c18-13-6-5-11(17(19,20)21)9-14(13)22-16(28)23-15(25)7-4-10-2-1-3-12(8-10)24(26)27/h1-9H,(H2,22,23,25,28).
What are the key properties of N-[[2-chloro-5-(trifluoromethyl)phenyl]carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide?
N-[[2-chloro-5-(trifluoromethyl)phenyl]carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide has a molecular weight of 429.81 g/mol, XLogP of 4.79, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-chloro-5-(trifluoromethyl)phenyl]carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 2904522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).