N-[(4-chloro-3-nitrophenyl)carbamothioyl]-3-thiophen-2-ylprop-2-enamide

C14H10ClN3O3S2 — CID 3396859

IUPACN-[(4-chloro-3-nitrophenyl)carbamothioyl]-3-thiophen-2-ylprop-2-enamide
SMILESO=C(C=Cc1cccs1)NC(=S)Nc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C14H10ClN3O3S2/c15-11-5-3-9(8-12(11)18(20)21)16-14(22)17-13(19)6-4-10-2-1-7-23-10/h1-8H,(H2,16,17,19,22)
InChIKeySZJOXFUYGOZDST-UHFFFAOYSA-N
MW367.84 g/mol
LogP3.84
Rot. Bonds4

About N-[(4-chloro-3-nitrophenyl)carbamothioyl]-3-thiophen-2-ylprop-2-enamide

N-[(4-chloro-3-nitrophenyl)carbamothioyl]-3-thiophen-2-ylprop-2-enamide (PubChem CID 3396859) has the molecular formula C14H10ClN3O3S2 and a molecular weight of 367.84 g/mol. Its IUPAC name is N-[(4-chloro-3-nitrophenyl)carbamothioyl]-3-thiophen-2-ylprop-2-enamide.

Molecular Properties

Compound NameN-[(4-chloro-3-nitrophenyl)carbamothioyl]-3-thiophen-2-ylprop-2-enamide
PubChem CID3396859
Molecular FormulaC14H10ClN3O3S2
Molecular Weight367.84 g/mol
Exact Mass366.99
IUPAC NameN-[(4-chloro-3-nitrophenyl)carbamothioyl]-3-thiophen-2-ylprop-2-enamide
SMILESO=C(C=Cc1cccs1)NC(=S)Nc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C14H10ClN3O3S2/c15-11-5-3-9(8-12(11)18(20)21)16-14(22)17-13(19)6-4-10-2-1-7-23-10/h1-8H,(H2,16,17,19,22)
InChIKeySZJOXFUYGOZDST-UHFFFAOYSA-N
XLogP3.84
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.84
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

N-[(3-chloro-4-fluorophenyl)carbamothioyl]-3-thiophen-2-ylprop-2-enamide
CID 4927312
(E)-N-[(4-chloro-3-nitrophenyl)carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide
CID 17176170
(E)-N-[(4-chloro-3-nitrophenyl)carbamothioyl]-3-(4-methylphenyl)prop-2-enamide
CID 6121900
2-chloro-5-[[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]carbamothioylamino]benzoic acid
CID 6133102
N-[(4-methoxy-2-nitrophenyl)carbamothioyl]-3-thiophen-2-ylprop-2-enamide
CID 4939875
(E)-3-(4-chloro-3-nitrophenyl)-N-[[4-(propanoylcarbamothioylamino)phenyl]carbamothioyl]prop-2-enamide
CID 6171271
4-[[(E)-3-thiophen-2-ylprop-2-enoyl]carbamothioylamino]benzamide
CID 922874
(E)-N-[(4-acetylphenyl)carbamothioyl]-3-thiophen-2-ylprop-2-enamide
CID 922827
N-(4-chloro-3-nitrophenyl)thiophene-2-carboxamide
CID 768178
(E)-N-[(5-chloro-2-hydroxyphenyl)carbamothioyl]-3-thiophen-2-ylprop-2-enamide
CID 6234868
(E)-N-[[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-3-thiophen-2-ylprop-2-enamide
CID 6234180
N-[[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]-3-thiophen-2-ylprop-2-enamide
CID 4934153

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-3-nitrophenyl)carbamothioyl]-3-thiophen-2-ylprop-2-enamide?
The IUPAC name of N-[(4-chloro-3-nitrophenyl)carbamothioyl]-3-thiophen-2-ylprop-2-enamide (CID 3396859) is N-[(4-chloro-3-nitrophenyl)carbamothioyl]-3-thiophen-2-ylprop-2-enamide.
What is the SMILES notation for N-[(4-chloro-3-nitrophenyl)carbamothioyl]-3-thiophen-2-ylprop-2-enamide?
The canonical SMILES for N-[(4-chloro-3-nitrophenyl)carbamothioyl]-3-thiophen-2-ylprop-2-enamide is O=C(C=Cc1cccs1)NC(=S)Nc1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of N-[(4-chloro-3-nitrophenyl)carbamothioyl]-3-thiophen-2-ylprop-2-enamide?
The InChIKey is SZJOXFUYGOZDST-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClN3O3S2/c15-11-5-3-9(8-12(11)18(20)21)16-14(22)17-13(19)6-4-10-2-1-7-23-10/h1-8H,(H2,16,17,19,22).
What are the key properties of N-[(4-chloro-3-nitrophenyl)carbamothioyl]-3-thiophen-2-ylprop-2-enamide?
N-[(4-chloro-3-nitrophenyl)carbamothioyl]-3-thiophen-2-ylprop-2-enamide has a molecular weight of 367.84 g/mol, XLogP of 3.84, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-3-nitrophenyl)carbamothioyl]-3-thiophen-2-ylprop-2-enamide is sourced from PubChem (CID 3396859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).