3-(3-nitrophenyl)-N-(phenylcarbamothioyl)prop-2-enamide

C16H13N3O3S — CID 884662

IUPAC3-(3-nitrophenyl)-N-(phenylcarbamothioyl)prop-2-enamide
SMILESO=C(C=Cc1cccc([N+](=O)[O-])c1)NC(=S)Nc1ccccc1
InChIInChI=1S/C16H13N3O3S/c20-15(18-16(23)17-13-6-2-1-3-7-13)10-9-12-5-4-8-14(11-12)19(21)22/h1-11H,(H2,17,18,20,23)
InChIKeyATJZUUUQOMMFIO-UHFFFAOYSA-N
MW327.37 g/mol
LogP3.12
Rot. Bonds4

About 3-(3-nitrophenyl)-N-(phenylcarbamothioyl)prop-2-enamide

3-(3-nitrophenyl)-N-(phenylcarbamothioyl)prop-2-enamide (PubChem CID 884662) has the molecular formula C16H13N3O3S and a molecular weight of 327.37 g/mol. Its IUPAC name is 3-(3-nitrophenyl)-N-(phenylcarbamothioyl)prop-2-enamide.

Molecular Properties

Compound Name3-(3-nitrophenyl)-N-(phenylcarbamothioyl)prop-2-enamide
PubChem CID884662
Molecular FormulaC16H13N3O3S
Molecular Weight327.37 g/mol
Exact Mass327.07
IUPAC Name3-(3-nitrophenyl)-N-(phenylcarbamothioyl)prop-2-enamide
SMILESO=C(C=Cc1cccc([N+](=O)[O-])c1)NC(=S)Nc1ccccc1
InChIInChI=1S/C16H13N3O3S/c20-15(18-16(23)17-13-6-2-1-3-7-13)10-9-12-5-4-8-14(11-12)19(21)22/h1-11H,(H2,17,18,20,23)
InChIKeyATJZUUUQOMMFIO-UHFFFAOYSA-N
XLogP3.12
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.37
LogP ≤ 53.12
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

(E)-3-(3-nitrophenyl)-N-[(4-phenoxyphenyl)carbamothioyl]prop-2-enamide
CID 17176168
(E)-N-[(3,5-dimethylphenyl)carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide
CID 17176178
(E)-N-[(4-nitrophenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 5348629
(E)-N-[(4-chloro-3-nitrophenyl)carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide
CID 17176170
3-(3-nitrophenyl)-N-(pyridin-2-ylcarbamothioyl)prop-2-enamide
CID 885233
(E)-3-(3-nitrophenyl)-N-[4-(phenylcarbamoylamino)phenyl]prop-2-enamide
CID 18284824
(E)-N-(4-anilinophenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 6266202
(E)-3-(4-methylphenyl)-N-[(3-nitrophenyl)carbamothioyl]prop-2-enamide
CID 922763
N-[2-methyl-4-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]carbamothioylamino]phenyl]benzamide
CID 54781781
(E)-N-[(2-cyanophenyl)carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide
CID 17176173
3-(3-nitrophenyl)-N-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)carbamothioyl]prop-2-enamide
CID 4155009
(E)-N-[(3-chloro-4-methoxyphenyl)carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide
CID 6079033

Frequently Asked Questions

What is the IUPAC name of 3-(3-nitrophenyl)-N-(phenylcarbamothioyl)prop-2-enamide?
The IUPAC name of 3-(3-nitrophenyl)-N-(phenylcarbamothioyl)prop-2-enamide (CID 884662) is 3-(3-nitrophenyl)-N-(phenylcarbamothioyl)prop-2-enamide.
What is the SMILES notation for 3-(3-nitrophenyl)-N-(phenylcarbamothioyl)prop-2-enamide?
The canonical SMILES for 3-(3-nitrophenyl)-N-(phenylcarbamothioyl)prop-2-enamide is O=C(C=Cc1cccc([N+](=O)[O-])c1)NC(=S)Nc1ccccc1.
What is the InChIKey of 3-(3-nitrophenyl)-N-(phenylcarbamothioyl)prop-2-enamide?
The InChIKey is ATJZUUUQOMMFIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O3S/c20-15(18-16(23)17-13-6-2-1-3-7-13)10-9-12-5-4-8-14(11-12)19(21)22/h1-11H,(H2,17,18,20,23).
What are the key properties of 3-(3-nitrophenyl)-N-(phenylcarbamothioyl)prop-2-enamide?
3-(3-nitrophenyl)-N-(phenylcarbamothioyl)prop-2-enamide has a molecular weight of 327.37 g/mol, XLogP of 3.12, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-nitrophenyl)-N-(phenylcarbamothioyl)prop-2-enamide is sourced from PubChem (CID 884662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).