(E)-N-[[(4-chloro-3-nitrobenzoyl)amino]carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide

C18H15ClN4O5S — CID 6092359

IUPAC(E)-N-[[(4-chloro-3-nitrobenzoyl)amino]carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide
SMILESCOc1ccccc1/C=C/C(=O)NC(=S)NNC(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C18H15ClN4O5S/c1-28-15-5-3-2-4-11(15)7-9-16(24)20-18(29)22-21-17(25)12-6-8-13(19)14(10-12)23(26)27/h2-10H,1H3,(H,21,25)(H2,20,22,24,29)/b9-7+
InChIKeyCJPGUPQATHNQLY-VQHVLOKHSA-N
MW434.86 g/mol
LogP2.61
Rot. Bonds5

About (E)-N-[[(4-chloro-3-nitrobenzoyl)amino]carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide

(E)-N-[[(4-chloro-3-nitrobenzoyl)amino]carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide (PubChem CID 6092359) has the molecular formula C18H15ClN4O5S and a molecular weight of 434.86 g/mol. Its IUPAC name is (E)-N-[[(4-chloro-3-nitrobenzoyl)amino]carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[[(4-chloro-3-nitrobenzoyl)amino]carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide
PubChem CID6092359
Molecular FormulaC18H15ClN4O5S
Molecular Weight434.86 g/mol
Exact Mass434.05
IUPAC Name(E)-N-[[(4-chloro-3-nitrobenzoyl)amino]carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide
SMILESCOc1ccccc1/C=C/C(=O)NC(=S)NNC(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C18H15ClN4O5S/c1-28-15-5-3-2-4-11(15)7-9-16(24)20-18(29)22-21-17(25)12-6-8-13(19)14(10-12)23(26)27/h2-10H,1H3,(H,21,25)(H2,20,22,24,29)/b9-7+
InChIKeyCJPGUPQATHNQLY-VQHVLOKHSA-N
XLogP2.61
TPSA122.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.86
LogP ≤ 52.61
H-Bond Donors ≤ 53
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'}

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Related Compounds

3-(2-methoxyphenyl)-N-[[(4-phenylbenzoyl)amino]carbamothioyl]prop-2-enamide
CID 4273508
3-bromo-N-[[(4-chloro-3-nitrobenzoyl)amino]carbamothioyl]-4-methoxybenzamide
CID 4502347
(E)-3-(2-methoxyphenyl)-N-[[(4-prop-2-enoxybenzoyl)amino]carbamothioyl]prop-2-enamide
CID 6232565
4-chloro-N-[[(4-chloro-3-nitrobenzoyl)amino]carbamothioyl]benzamide
CID 3555282
N-[4-[[3-(2-methoxyphenyl)prop-2-enoylcarbamothioylamino]carbamoyl]phenyl]cyclopropanecarboxamide
CID 5129481
N-[[[2-(4-chloro-3-methylphenoxy)acetyl]amino]carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 3546274
N-[[(3-chlorobenzoyl)amino]carbamothioyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 3503690
N-[(3-chlorophenyl)carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 927027
N'-benzoyl-4-methoxy-3-nitrobenzohydrazide
CID 4570893
4-chloro-N'-[2-(2-ethoxyphenoxy)acetyl]-3-nitrobenzohydrazide
CID 19168127
N-[(4-chlorophenyl)carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 926948
N-[[(3-chlorobenzoyl)amino]carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 5184026

Frequently Asked Questions

What is the IUPAC name of (E)-N-[[(4-chloro-3-nitrobenzoyl)amino]carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[[(4-chloro-3-nitrobenzoyl)amino]carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide (CID 6092359) is (E)-N-[[(4-chloro-3-nitrobenzoyl)amino]carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[[(4-chloro-3-nitrobenzoyl)amino]carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[[(4-chloro-3-nitrobenzoyl)amino]carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide is COc1ccccc1/C=C/C(=O)NC(=S)NNC(=O)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of (E)-N-[[(4-chloro-3-nitrobenzoyl)amino]carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide?
The InChIKey is CJPGUPQATHNQLY-VQHVLOKHSA-N. The full InChI is InChI=1S/C18H15ClN4O5S/c1-28-15-5-3-2-4-11(15)7-9-16(24)20-18(29)22-21-17(25)12-6-8-13(19)14(10-12)23(26)27/h2-10H,1H3,(H,21,25)(H2,20,22,24,29)/b9-7+.
What are the key properties of (E)-N-[[(4-chloro-3-nitrobenzoyl)amino]carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide?
(E)-N-[[(4-chloro-3-nitrobenzoyl)amino]carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide has a molecular weight of 434.86 g/mol, XLogP of 2.61, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[(4-chloro-3-nitrobenzoyl)amino]carbamothioyl]-3-(2-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 6092359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).