N-[[4-[(2R)-butan-2-yl]phenyl]carbamothioyl]-4-propan-2-yloxybenzamide

C21H26N2O2S — CID 1048185

IUPACN-[[4-[(2R)-butan-2-yl]phenyl]carbamothioyl]-4-propan-2-yloxybenzamide
SMILESCC[C@@H](C)c1ccc(NC(=S)NC(=O)c2ccc(OC(C)C)cc2)cc1
InChIInChI=1S/C21H26N2O2S/c1-5-15(4)16-6-10-18(11-7-16)22-21(26)23-20(24)17-8-12-19(13-9-17)25-14(2)3/h6-15H,5H2,1-4H3,(H2,22,23,24,26)/t15-/m1/s1
InChIKeyRCFWKVCVSHOHPO-OAHLLOKOSA-N
MW370.52 g/mol
LogP5.11
Rot. Bonds6

About N-[[4-[(2R)-butan-2-yl]phenyl]carbamothioyl]-4-propan-2-yloxybenzamide

N-[[4-[(2R)-butan-2-yl]phenyl]carbamothioyl]-4-propan-2-yloxybenzamide (PubChem CID 1048185) has the molecular formula C21H26N2O2S and a molecular weight of 370.52 g/mol. Its IUPAC name is N-[[4-[(2R)-butan-2-yl]phenyl]carbamothioyl]-4-propan-2-yloxybenzamide.

Molecular Properties

Compound NameN-[[4-[(2R)-butan-2-yl]phenyl]carbamothioyl]-4-propan-2-yloxybenzamide
PubChem CID1048185
Molecular FormulaC21H26N2O2S
Molecular Weight370.52 g/mol
Exact Mass370.17
IUPAC NameN-[[4-[(2R)-butan-2-yl]phenyl]carbamothioyl]-4-propan-2-yloxybenzamide
SMILESCC[C@@H](C)c1ccc(NC(=S)NC(=O)c2ccc(OC(C)C)cc2)cc1
InChIInChI=1S/C21H26N2O2S/c1-5-15(4)16-6-10-18(11-7-16)22-21(26)23-20(24)17-8-12-19(13-9-17)25-14(2)3/h6-15H,5H2,1-4H3,(H2,22,23,24,26)/t15-/m1/s1
InChIKeyRCFWKVCVSHOHPO-OAHLLOKOSA-N
XLogP5.11
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.52
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[(4-butan-2-yloxyphenyl)carbamothioyl]-4-propan-2-yloxybenzamide
CID 17160769
N-[[4-[(2S)-butan-2-yl]phenyl]carbamothioyl]-4-fluorobenzamide
CID 881390
N-[(4-butan-2-ylphenyl)carbamothioyl]-4-ethylbenzamide
CID 17099848
N-[(4-methylphenyl)carbamothioyl]-4-propan-2-yloxybenzamide
CID 823882
N-[(4-butoxyphenyl)carbamothioyl]-4-propan-2-yloxybenzamide
CID 4952309
4-[(4-propan-2-yloxybenzoyl)carbamothioylamino]benzamide
CID 4952176
4-propan-2-yloxy-N-[[4-(propylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 4952269
N-[[4-(diethylsulfamoyl)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide
CID 4952219
4-butan-2-yloxy-N-[(4-ethoxyphenyl)carbamothioyl]benzamide
CID 17141486
4-butan-2-yloxy-N-[(3-propan-2-yloxyphenyl)carbamothioyl]benzamide
CID 17154943
3-bromo-N-[[4-[(2S)-butan-2-yl]phenyl]carbamothioyl]-4-methoxybenzamide
CID 1048241
N-[[4-(tert-butylsulfamoyl)phenyl]carbamothioyl]-4-propan-2-yloxybenzamide
CID 4952231

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(2R)-butan-2-yl]phenyl]carbamothioyl]-4-propan-2-yloxybenzamide?
The IUPAC name of N-[[4-[(2R)-butan-2-yl]phenyl]carbamothioyl]-4-propan-2-yloxybenzamide (CID 1048185) is N-[[4-[(2R)-butan-2-yl]phenyl]carbamothioyl]-4-propan-2-yloxybenzamide.
What is the SMILES notation for N-[[4-[(2R)-butan-2-yl]phenyl]carbamothioyl]-4-propan-2-yloxybenzamide?
The canonical SMILES for N-[[4-[(2R)-butan-2-yl]phenyl]carbamothioyl]-4-propan-2-yloxybenzamide is CC[C@@H](C)c1ccc(NC(=S)NC(=O)c2ccc(OC(C)C)cc2)cc1.
What is the InChIKey of N-[[4-[(2R)-butan-2-yl]phenyl]carbamothioyl]-4-propan-2-yloxybenzamide?
The InChIKey is RCFWKVCVSHOHPO-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H26N2O2S/c1-5-15(4)16-6-10-18(11-7-16)22-21(26)23-20(24)17-8-12-19(13-9-17)25-14(2)3/h6-15H,5H2,1-4H3,(H2,22,23,24,26)/t15-/m1/s1.
What are the key properties of N-[[4-[(2R)-butan-2-yl]phenyl]carbamothioyl]-4-propan-2-yloxybenzamide?
N-[[4-[(2R)-butan-2-yl]phenyl]carbamothioyl]-4-propan-2-yloxybenzamide has a molecular weight of 370.52 g/mol, XLogP of 5.11, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(2R)-butan-2-yl]phenyl]carbamothioyl]-4-propan-2-yloxybenzamide is sourced from PubChem (CID 1048185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).