N-[[4-[(2S)-butan-2-yl]phenyl]carbamothioyl]-4-ethoxy-3-nitrobenzamide

C20H23N3O4S — CID 1338561

IUPACN-[[4-[(2S)-butan-2-yl]phenyl]carbamothioyl]-4-ethoxy-3-nitrobenzamide
SMILESCCOc1ccc(C(=O)NC(=S)Nc2ccc([C@@H](C)CC)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H23N3O4S/c1-4-13(3)14-6-9-16(10-7-14)21-20(28)22-19(24)15-8-11-18(27-5-2)17(12-15)23(25)26/h6-13H,4-5H2,1-3H3,(H2,21,22,24,28)/t13-/m0/s1
InChIKeySOVSJUDFRWERBN-ZDUSSCGKSA-N
MW401.49 g/mol
LogP4.63
Rot. Bonds7

About N-[[4-[(2S)-butan-2-yl]phenyl]carbamothioyl]-4-ethoxy-3-nitrobenzamide

N-[[4-[(2S)-butan-2-yl]phenyl]carbamothioyl]-4-ethoxy-3-nitrobenzamide (PubChem CID 1338561) has the molecular formula C20H23N3O4S and a molecular weight of 401.49 g/mol. Its IUPAC name is N-[[4-[(2S)-butan-2-yl]phenyl]carbamothioyl]-4-ethoxy-3-nitrobenzamide.

Molecular Properties

Compound NameN-[[4-[(2S)-butan-2-yl]phenyl]carbamothioyl]-4-ethoxy-3-nitrobenzamide
PubChem CID1338561
Molecular FormulaC20H23N3O4S
Molecular Weight401.49 g/mol
Exact Mass401.14
IUPAC NameN-[[4-[(2S)-butan-2-yl]phenyl]carbamothioyl]-4-ethoxy-3-nitrobenzamide
SMILESCCOc1ccc(C(=O)NC(=S)Nc2ccc([C@@H](C)CC)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H23N3O4S/c1-4-13(3)14-6-9-16(10-7-14)21-20(28)22-19(24)15-8-11-18(27-5-2)17(12-15)23(25)26/h6-13H,4-5H2,1-3H3,(H2,21,22,24,28)/t13-/m0/s1
InChIKeySOVSJUDFRWERBN-ZDUSSCGKSA-N
XLogP4.63
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

4-[(4-ethoxy-3-nitrobenzoyl)carbamothioylamino]benzoate
CID 2296882
N-[[4-[(2S)-butan-2-yl]phenyl]carbamothioyl]-4-methyl-3-nitrobenzamide
CID 1337935
N-[4-[(2S)-butan-2-yl]phenyl]-4-methoxy-3-nitrobenzamide
CID 7303730
4-ethoxy-N-(naphthalen-2-ylcarbamothioyl)-3-nitrobenzamide
CID 1339508
N-[(3,5-dichloro-4-hydroxyphenyl)carbamothioyl]-4-ethoxy-3-nitrobenzamide
CID 3397688
N-[(4-butan-2-ylphenyl)carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide
CID 17103390
3-bromo-N-[[4-[(2S)-butan-2-yl]phenyl]carbamothioyl]-4-methoxybenzamide
CID 1048241
ethyl 4-[(4-methoxy-3-nitrobenzoyl)carbamothioylamino]benzoate
CID 2278653
4-ethoxy-3-nitro-N-[[4-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
CID 21230245
4-ethoxy-N-[(5-hydroxynaphthalen-1-yl)carbamothioyl]-3-nitrobenzamide
CID 22775808
N-[(4-ethoxyphenyl)carbamothioyl]-4-methyl-3-nitrobenzamide
CID 1336942
4-chloro-3-[(4-ethoxy-3-nitrobenzoyl)carbamothioylamino]benzoic acid
CID 2186689

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(2S)-butan-2-yl]phenyl]carbamothioyl]-4-ethoxy-3-nitrobenzamide?
The IUPAC name of N-[[4-[(2S)-butan-2-yl]phenyl]carbamothioyl]-4-ethoxy-3-nitrobenzamide (CID 1338561) is N-[[4-[(2S)-butan-2-yl]phenyl]carbamothioyl]-4-ethoxy-3-nitrobenzamide.
What is the SMILES notation for N-[[4-[(2S)-butan-2-yl]phenyl]carbamothioyl]-4-ethoxy-3-nitrobenzamide?
The canonical SMILES for N-[[4-[(2S)-butan-2-yl]phenyl]carbamothioyl]-4-ethoxy-3-nitrobenzamide is CCOc1ccc(C(=O)NC(=S)Nc2ccc([C@@H](C)CC)cc2)cc1[N+](=O)[O-].
What is the InChIKey of N-[[4-[(2S)-butan-2-yl]phenyl]carbamothioyl]-4-ethoxy-3-nitrobenzamide?
The InChIKey is SOVSJUDFRWERBN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H23N3O4S/c1-4-13(3)14-6-9-16(10-7-14)21-20(28)22-19(24)15-8-11-18(27-5-2)17(12-15)23(25)26/h6-13H,4-5H2,1-3H3,(H2,21,22,24,28)/t13-/m0/s1.
What are the key properties of N-[[4-[(2S)-butan-2-yl]phenyl]carbamothioyl]-4-ethoxy-3-nitrobenzamide?
N-[[4-[(2S)-butan-2-yl]phenyl]carbamothioyl]-4-ethoxy-3-nitrobenzamide has a molecular weight of 401.49 g/mol, XLogP of 4.63, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(2S)-butan-2-yl]phenyl]carbamothioyl]-4-ethoxy-3-nitrobenzamide is sourced from PubChem (CID 1338561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).