(E)-3-(4-chloro-3-nitrophenyl)-N-[[4-(propanoylcarbamothioylamino)phenyl]carbamothioyl]prop-2-enamide

C20H18ClN5O4S2 — CID 6171271

IUPAC(E)-3-(4-chloro-3-nitrophenyl)-N-[[4-(propanoylcarbamothioylamino)phenyl]carbamothioyl]prop-2-enamide
SMILESCCC(=O)NC(=S)Nc1ccc(NC(=S)NC(=O)/C=C/c2ccc(Cl)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C20H18ClN5O4S2/c1-2-17(27)24-19(31)22-13-5-7-14(8-6-13)23-20(32)25-18(28)10-4-12-3-9-15(21)16(11-12)26(29)30/h3-11H,2H2,1H3,(H2,22,24,27,31)(H2,23,25,28,32)/b10-4+
InChIKeyAWMHPFFHYBQBMU-ONNFQVAWSA-N
MW491.98 g/mol
LogP4.00
Rot. Bonds6

About (E)-3-(4-chloro-3-nitrophenyl)-N-[[4-(propanoylcarbamothioylamino)phenyl]carbamothioyl]prop-2-enamide

(E)-3-(4-chloro-3-nitrophenyl)-N-[[4-(propanoylcarbamothioylamino)phenyl]carbamothioyl]prop-2-enamide (PubChem CID 6171271) has the molecular formula C20H18ClN5O4S2 and a molecular weight of 491.98 g/mol. Its IUPAC name is (E)-3-(4-chloro-3-nitrophenyl)-N-[[4-(propanoylcarbamothioylamino)phenyl]carbamothioyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-chloro-3-nitrophenyl)-N-[[4-(propanoylcarbamothioylamino)phenyl]carbamothioyl]prop-2-enamide
PubChem CID6171271
Molecular FormulaC20H18ClN5O4S2
Molecular Weight491.98 g/mol
Exact Mass491.05
IUPAC Name(E)-3-(4-chloro-3-nitrophenyl)-N-[[4-(propanoylcarbamothioylamino)phenyl]carbamothioyl]prop-2-enamide
SMILESCCC(=O)NC(=S)Nc1ccc(NC(=S)NC(=O)/C=C/c2ccc(Cl)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C20H18ClN5O4S2/c1-2-17(27)24-19(31)22-13-5-7-14(8-6-13)23-20(32)25-18(28)10-4-12-3-9-15(21)16(11-12)26(29)30/h3-11H,2H2,1H3,(H2,22,24,27,31)(H2,23,25,28,32)/b10-4+
InChIKeyAWMHPFFHYBQBMU-ONNFQVAWSA-N
XLogP4.00
TPSA125.40 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.98
LogP ≤ 54.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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'}

Analyze (E)-3-(4-chloro-3-nitrophenyl)-N-[[4-(propanoylcarbamothioylamino)phenyl]carbamothioyl]prop-2-enamide with MolForge

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Related Compounds

2-chloro-5-[[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]carbamothioylamino]benzoic acid
CID 6133102
(E)-N-[(4-chloro-3-nitrophenyl)carbamothioyl]-3-(4-methylphenyl)prop-2-enamide
CID 6121900
(E)-N-[(4-chloro-3-nitrophenyl)carbamothioyl]-3-(3-nitrophenyl)prop-2-enamide
CID 17176170
2-[[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]carbamothioylamino]benzoic acid
CID 6133623
(E)-3-(4-chloro-3-nitrophenyl)-N-pentan-3-ylprop-2-enamide
CID 24680911
N-[4-[3-(4-chloro-3-nitrophenyl)prop-2-enoylamino]phenyl]-2-methylpropanamide
CID 3843470
N-[(4-chloro-3-nitrophenyl)carbamothioyl]-3-thiophen-2-ylprop-2-enamide
CID 3396859
N-butyl-3-(4-chloro-3-nitrophenyl)prop-2-enamide
CID 76859490
propyl 4-[[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]amino]benzoate
CID 2292791
(E)-6-(4-chloro-3-nitrophenyl)hex-5-ene-2,4-dione
CID 21416767
N-[4-[3-(4-chloro-3-nitrophenyl)prop-2-enoylamino]-2-methoxyphenyl]pentanamide
CID 4995639
(E)-3-(4-chloro-3-nitrophenyl)-N-(3-ethylphenyl)prop-2-enamide
CID 7699851

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-chloro-3-nitrophenyl)-N-[[4-(propanoylcarbamothioylamino)phenyl]carbamothioyl]prop-2-enamide?
The IUPAC name of (E)-3-(4-chloro-3-nitrophenyl)-N-[[4-(propanoylcarbamothioylamino)phenyl]carbamothioyl]prop-2-enamide (CID 6171271) is (E)-3-(4-chloro-3-nitrophenyl)-N-[[4-(propanoylcarbamothioylamino)phenyl]carbamothioyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(4-chloro-3-nitrophenyl)-N-[[4-(propanoylcarbamothioylamino)phenyl]carbamothioyl]prop-2-enamide?
The canonical SMILES for (E)-3-(4-chloro-3-nitrophenyl)-N-[[4-(propanoylcarbamothioylamino)phenyl]carbamothioyl]prop-2-enamide is CCC(=O)NC(=S)Nc1ccc(NC(=S)NC(=O)/C=C/c2ccc(Cl)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of (E)-3-(4-chloro-3-nitrophenyl)-N-[[4-(propanoylcarbamothioylamino)phenyl]carbamothioyl]prop-2-enamide?
The InChIKey is AWMHPFFHYBQBMU-ONNFQVAWSA-N. The full InChI is InChI=1S/C20H18ClN5O4S2/c1-2-17(27)24-19(31)22-13-5-7-14(8-6-13)23-20(32)25-18(28)10-4-12-3-9-15(21)16(11-12)26(29)30/h3-11H,2H2,1H3,(H2,22,24,27,31)(H2,23,25,28,32)/b10-4+.
What are the key properties of (E)-3-(4-chloro-3-nitrophenyl)-N-[[4-(propanoylcarbamothioylamino)phenyl]carbamothioyl]prop-2-enamide?
(E)-3-(4-chloro-3-nitrophenyl)-N-[[4-(propanoylcarbamothioylamino)phenyl]carbamothioyl]prop-2-enamide has a molecular weight of 491.98 g/mol, XLogP of 4.00, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-chloro-3-nitrophenyl)-N-[[4-(propanoylcarbamothioylamino)phenyl]carbamothioyl]prop-2-enamide is sourced from PubChem (CID 6171271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).