N-[(3,5-dichloro-4-hydroxyphenyl)carbamothioyl]-4-ethoxy-3-nitrobenzamide

C16H13Cl2N3O5S — CID 3397688

IUPACN-[(3,5-dichloro-4-hydroxyphenyl)carbamothioyl]-4-ethoxy-3-nitrobenzamide
SMILESCCOc1ccc(C(=O)NC(=S)Nc2cc(Cl)c(O)c(Cl)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H13Cl2N3O5S/c1-2-26-13-4-3-8(5-12(13)21(24)25)15(23)20-16(27)19-9-6-10(17)14(22)11(18)7-9/h3-7,22H,2H2,1H3,(H2,19,20,23,27)
InChIKeyZPMIBWVQTHLRCI-UHFFFAOYSA-N
MW430.27 g/mol
LogP4.13
Rot. Bonds5

About N-[(3,5-dichloro-4-hydroxyphenyl)carbamothioyl]-4-ethoxy-3-nitrobenzamide

N-[(3,5-dichloro-4-hydroxyphenyl)carbamothioyl]-4-ethoxy-3-nitrobenzamide (PubChem CID 3397688) has the molecular formula C16H13Cl2N3O5S and a molecular weight of 430.27 g/mol. Its IUPAC name is N-[(3,5-dichloro-4-hydroxyphenyl)carbamothioyl]-4-ethoxy-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(3,5-dichloro-4-hydroxyphenyl)carbamothioyl]-4-ethoxy-3-nitrobenzamide
PubChem CID3397688
Molecular FormulaC16H13Cl2N3O5S
Molecular Weight430.27 g/mol
Exact Mass429.00
IUPAC NameN-[(3,5-dichloro-4-hydroxyphenyl)carbamothioyl]-4-ethoxy-3-nitrobenzamide
SMILESCCOc1ccc(C(=O)NC(=S)Nc2cc(Cl)c(O)c(Cl)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H13Cl2N3O5S/c1-2-26-13-4-3-8(5-12(13)21(24)25)15(23)20-16(27)19-9-6-10(17)14(22)11(18)7-9/h3-7,22H,2H2,1H3,(H2,19,20,23,27)
InChIKeyZPMIBWVQTHLRCI-UHFFFAOYSA-N
XLogP4.13
TPSA113.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.27
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', '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-[(4-ethoxy-3-nitrobenzoyl)carbamothioylamino]benzoate
CID 2296882
4-chloro-3-[(4-ethoxy-3-nitrobenzoyl)carbamothioylamino]benzoic acid
CID 2186689
N-[(3-chloro-2-methylphenyl)carbamothioyl]-4-ethoxy-3-nitrobenzamide
CID 1339515
N-[[2-chloro-5-(trifluoromethyl)phenyl]carbamothioyl]-4-ethoxy-3-nitrobenzamide
CID 1338800
4-ethoxy-N-(naphthalen-2-ylcarbamothioyl)-3-nitrobenzamide
CID 1339508
N-[[4-[(2S)-butan-2-yl]phenyl]carbamothioyl]-4-ethoxy-3-nitrobenzamide
CID 1338561
4-ethoxy-N-[(5-hydroxynaphthalen-1-yl)carbamothioyl]-3-nitrobenzamide
CID 22775808
N-[(3-chloro-4-methylphenyl)carbamothioyl]-4-methoxy-3-nitrobenzamide
CID 1139335
4-[(3-chloro-4-ethoxybenzoyl)carbamothioylamino]benzoate
CID 6980598
N-[(4-acetamidophenyl)carbamothioyl]-3-chloro-4-ethoxybenzamide
CID 1338767
N-[(6-acetamido-1,3-benzothiazol-2-yl)carbamothioyl]-4-ethoxy-3-nitrobenzamide
CID 3290714
N-[[4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]carbamothioyl]-4-ethoxy-3-nitrobenzamide
CID 17318084

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dichloro-4-hydroxyphenyl)carbamothioyl]-4-ethoxy-3-nitrobenzamide?
The IUPAC name of N-[(3,5-dichloro-4-hydroxyphenyl)carbamothioyl]-4-ethoxy-3-nitrobenzamide (CID 3397688) is N-[(3,5-dichloro-4-hydroxyphenyl)carbamothioyl]-4-ethoxy-3-nitrobenzamide.
What is the SMILES notation for N-[(3,5-dichloro-4-hydroxyphenyl)carbamothioyl]-4-ethoxy-3-nitrobenzamide?
The canonical SMILES for N-[(3,5-dichloro-4-hydroxyphenyl)carbamothioyl]-4-ethoxy-3-nitrobenzamide is CCOc1ccc(C(=O)NC(=S)Nc2cc(Cl)c(O)c(Cl)c2)cc1[N+](=O)[O-].
What is the InChIKey of N-[(3,5-dichloro-4-hydroxyphenyl)carbamothioyl]-4-ethoxy-3-nitrobenzamide?
The InChIKey is ZPMIBWVQTHLRCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2N3O5S/c1-2-26-13-4-3-8(5-12(13)21(24)25)15(23)20-16(27)19-9-6-10(17)14(22)11(18)7-9/h3-7,22H,2H2,1H3,(H2,19,20,23,27).
What are the key properties of N-[(3,5-dichloro-4-hydroxyphenyl)carbamothioyl]-4-ethoxy-3-nitrobenzamide?
N-[(3,5-dichloro-4-hydroxyphenyl)carbamothioyl]-4-ethoxy-3-nitrobenzamide has a molecular weight of 430.27 g/mol, XLogP of 4.13, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dichloro-4-hydroxyphenyl)carbamothioyl]-4-ethoxy-3-nitrobenzamide is sourced from PubChem (CID 3397688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).