4-ethoxy-N-[(5-hydroxynaphthalen-1-yl)carbamothioyl]-3-nitrobenzamide

C20H17N3O5S — CID 22775808

IUPAC4-ethoxy-N-[(5-hydroxynaphthalen-1-yl)carbamothioyl]-3-nitrobenzamide
SMILESCCOc1ccc(C(=O)NC(=S)Nc2cccc3c(O)cccc23)cc1[N+](=O)[O-]
InChIInChI=1S/C20H17N3O5S/c1-2-28-18-10-9-12(11-16(18)23(26)27)19(25)22-20(29)21-15-7-3-6-14-13(15)5-4-8-17(14)24/h3-11,24H,2H2,1H3,(H2,21,22,25,29)
InChIKeyIYLMPDXJWIVBSD-UHFFFAOYSA-N
MW411.44 g/mol
LogP3.98
Rot. Bonds5

About 4-ethoxy-N-[(5-hydroxynaphthalen-1-yl)carbamothioyl]-3-nitrobenzamide

4-ethoxy-N-[(5-hydroxynaphthalen-1-yl)carbamothioyl]-3-nitrobenzamide (PubChem CID 22775808) has the molecular formula C20H17N3O5S and a molecular weight of 411.44 g/mol. Its IUPAC name is 4-ethoxy-N-[(5-hydroxynaphthalen-1-yl)carbamothioyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-ethoxy-N-[(5-hydroxynaphthalen-1-yl)carbamothioyl]-3-nitrobenzamide
PubChem CID22775808
Molecular FormulaC20H17N3O5S
Molecular Weight411.44 g/mol
Exact Mass411.09
IUPAC Name4-ethoxy-N-[(5-hydroxynaphthalen-1-yl)carbamothioyl]-3-nitrobenzamide
SMILESCCOc1ccc(C(=O)NC(=S)Nc2cccc3c(O)cccc23)cc1[N+](=O)[O-]
InChIInChI=1S/C20H17N3O5S/c1-2-28-18-10-9-12(11-16(18)23(26)27)19(25)22-20(29)21-15-7-3-6-14-13(15)5-4-8-17(14)24/h3-11,24H,2H2,1H3,(H2,21,22,25,29)
InChIKeyIYLMPDXJWIVBSD-UHFFFAOYSA-N
XLogP3.98
TPSA113.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.44
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-2-methylphenyl)carbamothioyl]-4-ethoxy-3-nitrobenzamide
CID 1339515
4-[(4-ethoxy-3-nitrobenzoyl)carbamothioylamino]benzoate
CID 2296882
4-ethoxy-N-(naphthalen-2-ylcarbamothioyl)-3-nitrobenzamide
CID 1339508
4-chloro-3-[(4-ethoxy-3-nitrobenzoyl)carbamothioylamino]benzoic acid
CID 2186689
N-[(3,5-dichloro-4-hydroxyphenyl)carbamothioyl]-4-ethoxy-3-nitrobenzamide
CID 3397688
N-[[4-[(2S)-butan-2-yl]phenyl]carbamothioyl]-4-ethoxy-3-nitrobenzamide
CID 1338561
N-[[2-chloro-5-(trifluoromethyl)phenyl]carbamothioyl]-4-ethoxy-3-nitrobenzamide
CID 1338800
N-(2-ethoxyphenyl)-4-methoxy-3-nitrobenzamide
CID 711588
4-ethoxy-N-[(2-methyl-3-nitrophenyl)carbamothioyl]benzamide
CID 4948861
N-[(6-acetamido-1,3-benzothiazol-2-yl)carbamothioyl]-4-ethoxy-3-nitrobenzamide
CID 3290714
4-ethoxy-N-[[2-methyl-5-(2-oxochromen-3-yl)phenyl]carbamothioyl]-3-nitrobenzamide
CID 17112179
N-[[2-[4-(diethylamino)phenyl]-6-methylbenzotriazol-5-yl]carbamothioyl]-4-ethoxy-3-nitrobenzamide
CID 21169467

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-N-[(5-hydroxynaphthalen-1-yl)carbamothioyl]-3-nitrobenzamide?
The IUPAC name of 4-ethoxy-N-[(5-hydroxynaphthalen-1-yl)carbamothioyl]-3-nitrobenzamide (CID 22775808) is 4-ethoxy-N-[(5-hydroxynaphthalen-1-yl)carbamothioyl]-3-nitrobenzamide.
What is the SMILES notation for 4-ethoxy-N-[(5-hydroxynaphthalen-1-yl)carbamothioyl]-3-nitrobenzamide?
The canonical SMILES for 4-ethoxy-N-[(5-hydroxynaphthalen-1-yl)carbamothioyl]-3-nitrobenzamide is CCOc1ccc(C(=O)NC(=S)Nc2cccc3c(O)cccc23)cc1[N+](=O)[O-].
What is the InChIKey of 4-ethoxy-N-[(5-hydroxynaphthalen-1-yl)carbamothioyl]-3-nitrobenzamide?
The InChIKey is IYLMPDXJWIVBSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O5S/c1-2-28-18-10-9-12(11-16(18)23(26)27)19(25)22-20(29)21-15-7-3-6-14-13(15)5-4-8-17(14)24/h3-11,24H,2H2,1H3,(H2,21,22,25,29).
What are the key properties of 4-ethoxy-N-[(5-hydroxynaphthalen-1-yl)carbamothioyl]-3-nitrobenzamide?
4-ethoxy-N-[(5-hydroxynaphthalen-1-yl)carbamothioyl]-3-nitrobenzamide has a molecular weight of 411.44 g/mol, XLogP of 3.98, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-N-[(5-hydroxynaphthalen-1-yl)carbamothioyl]-3-nitrobenzamide is sourced from PubChem (CID 22775808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).