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

C19H21N3O3S — CID 1337935

IUPACN-[[4-[(2S)-butan-2-yl]phenyl]carbamothioyl]-4-methyl-3-nitrobenzamide
SMILESCC[C@H](C)c1ccc(NC(=S)NC(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C19H21N3O3S/c1-4-12(2)14-7-9-16(10-8-14)20-19(26)21-18(23)15-6-5-13(3)17(11-15)22(24)25/h5-12H,4H2,1-3H3,(H2,20,21,23,26)/t12-/m0/s1
InChIKeyHSGCHLRRBFRPSE-LBPRGKRZSA-N
MW371.46 g/mol
LogP4.54
Rot. Bonds5

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

N-[[4-[(2S)-butan-2-yl]phenyl]carbamothioyl]-4-methyl-3-nitrobenzamide (PubChem CID 1337935) has the molecular formula C19H21N3O3S and a molecular weight of 371.46 g/mol. Its IUPAC name is N-[[4-[(2S)-butan-2-yl]phenyl]carbamothioyl]-4-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[[4-[(2S)-butan-2-yl]phenyl]carbamothioyl]-4-methyl-3-nitrobenzamide
PubChem CID1337935
Molecular FormulaC19H21N3O3S
Molecular Weight371.46 g/mol
Exact Mass371.13
IUPAC NameN-[[4-[(2S)-butan-2-yl]phenyl]carbamothioyl]-4-methyl-3-nitrobenzamide
SMILESCC[C@H](C)c1ccc(NC(=S)NC(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C19H21N3O3S/c1-4-12(2)14-7-9-16(10-8-14)20-19(26)21-18(23)15-6-5-13(3)17(11-15)22(24)25/h5-12H,4H2,1-3H3,(H2,20,21,23,26)/t12-/m0/s1
InChIKeyHSGCHLRRBFRPSE-LBPRGKRZSA-N
XLogP4.54
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[[4-[(2S)-butan-2-yl]phenyl]carbamothioyl]-4-ethoxy-3-nitrobenzamide
CID 1338561
N-[[4-[5-[(2S)-butan-2-yl]-1,3-benzoxazol-2-yl]phenyl]carbamothioyl]-4-methyl-3-nitrobenzamide
CID 28873712
N-[(4-butan-2-ylphenyl)carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide
CID 17103390
N-[(4-fluorophenyl)carbamothioyl]-4-methyl-3-nitrobenzamide
CID 883147
N-[(4-ethoxyphenyl)carbamothioyl]-4-methyl-3-nitrobenzamide
CID 1336942
N-[(3-chloro-4-methylphenyl)carbamothioyl]-4-methyl-3-nitrobenzamide
CID 1339283
N-[(3,5-dichlorophenyl)carbamothioyl]-4-methyl-3-nitrobenzamide
CID 1337984
4-methyl-N-[(4-methyl-3-nitrophenyl)carbamothioyl]benzamide
CID 2198865
N-[4-[(2S)-butan-2-yl]phenyl]-4-methoxy-3-nitrobenzamide
CID 7303730
N-[[4-[(2S)-butan-2-yl]phenyl]carbamothioyl]-4-fluorobenzamide
CID 881390
N-[(4-butan-2-ylphenyl)carbamothioyl]-4-ethylbenzamide
CID 17099848
3-bromo-N-[[4-[(2S)-butan-2-yl]phenyl]carbamothioyl]-4-methoxybenzamide
CID 1048241

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(2S)-butan-2-yl]phenyl]carbamothioyl]-4-methyl-3-nitrobenzamide?
The IUPAC name of N-[[4-[(2S)-butan-2-yl]phenyl]carbamothioyl]-4-methyl-3-nitrobenzamide (CID 1337935) is N-[[4-[(2S)-butan-2-yl]phenyl]carbamothioyl]-4-methyl-3-nitrobenzamide.
What is the SMILES notation for N-[[4-[(2S)-butan-2-yl]phenyl]carbamothioyl]-4-methyl-3-nitrobenzamide?
The canonical SMILES for N-[[4-[(2S)-butan-2-yl]phenyl]carbamothioyl]-4-methyl-3-nitrobenzamide is CC[C@H](C)c1ccc(NC(=S)NC(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of N-[[4-[(2S)-butan-2-yl]phenyl]carbamothioyl]-4-methyl-3-nitrobenzamide?
The InChIKey is HSGCHLRRBFRPSE-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H21N3O3S/c1-4-12(2)14-7-9-16(10-8-14)20-19(26)21-18(23)15-6-5-13(3)17(11-15)22(24)25/h5-12H,4H2,1-3H3,(H2,20,21,23,26)/t12-/m0/s1.
What are the key properties of N-[[4-[(2S)-butan-2-yl]phenyl]carbamothioyl]-4-methyl-3-nitrobenzamide?
N-[[4-[(2S)-butan-2-yl]phenyl]carbamothioyl]-4-methyl-3-nitrobenzamide has a molecular weight of 371.46 g/mol, XLogP of 4.54, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(2S)-butan-2-yl]phenyl]carbamothioyl]-4-methyl-3-nitrobenzamide is sourced from PubChem (CID 1337935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).