1-[4-[(2R)-butan-2-yl]phenyl]-3-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]thiourea

C21H28N2O2S — CID 1297366

IUPAC1-[4-[(2R)-butan-2-yl]phenyl]-3-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]thiourea
SMILESCC[C@@H](C)c1ccc(NC(=S)N[C@@H](C)c2cc(OC)ccc2OC)cc1
InChIInChI=1S/C21H28N2O2S/c1-6-14(2)16-7-9-17(10-8-16)23-21(26)22-15(3)19-13-18(24-4)11-12-20(19)25-5/h7-15H,6H2,1-5H3,(H2,22,23,26)/t14-,15+/m1/s1
InChIKeyGLYZPMSFLGUUDB-CABCVRRESA-N
MW372.53 g/mol
LogP5.26
Rot. Bonds7

About 1-[4-[(2R)-butan-2-yl]phenyl]-3-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]thiourea

1-[4-[(2R)-butan-2-yl]phenyl]-3-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]thiourea (PubChem CID 1297366) has the molecular formula C21H28N2O2S and a molecular weight of 372.53 g/mol. Its IUPAC name is 1-[4-[(2R)-butan-2-yl]phenyl]-3-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]thiourea.

Molecular Properties

Compound Name1-[4-[(2R)-butan-2-yl]phenyl]-3-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]thiourea
PubChem CID1297366
Molecular FormulaC21H28N2O2S
Molecular Weight372.53 g/mol
Exact Mass372.19
IUPAC Name1-[4-[(2R)-butan-2-yl]phenyl]-3-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]thiourea
SMILESCC[C@@H](C)c1ccc(NC(=S)N[C@@H](C)c2cc(OC)ccc2OC)cc1
InChIInChI=1S/C21H28N2O2S/c1-6-14(2)16-7-9-17(10-8-16)23-21(26)22-15(3)19-13-18(24-4)11-12-20(19)25-5/h7-15H,6H2,1-5H3,(H2,22,23,26)/t14-,15+/m1/s1
InChIKeyGLYZPMSFLGUUDB-CABCVRRESA-N
XLogP5.26
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.53
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[4-[(2R)-butan-2-yl]phenyl]-3-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]thiourea with MolForge

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Related Compounds

1-(4-butan-2-ylphenyl)-3-[1-(2,5-dimethoxyphenyl)ethyl]thiourea
CID 2956234
1-[1-(4-butan-2-ylphenyl)propyl]-3-(3,4-dimethoxyphenyl)thiourea
CID 2957972
1-(3-chloro-4-fluorophenyl)-3-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]thiourea
CID 9283837
1-[1-(3,4-dimethoxyphenyl)propyl]-3-(4-methoxyphenyl)thiourea
CID 133216596
1-[1-(4-butan-2-ylphenyl)propyl]-3-(3-methoxyphenyl)thiourea
CID 19675554
1-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-3-(2-methoxyethyl)thiourea
CID 51390311
1-[1-(3,4-diethoxyphenyl)ethyl]-3-(4-ethoxyphenyl)thiourea
CID 133216947
1-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-3-[3-(trifluoromethyl)phenyl]thiourea
CID 2210844
1-(4-chlorophenyl)-3-[1-(3,4-dimethoxyphenyl)ethyl]thiourea
CID 19675632
1-[(1R)-1-(3,4-diethoxyphenyl)ethyl]-3-(3,4-dimethoxyphenyl)thiourea
CID 100743053
3-bromo-N-[[4-[(2S)-butan-2-yl]phenyl]carbamothioyl]-4-methoxybenzamide
CID 1048241
(E)-N-[4-[(2R)-butan-2-yl]phenyl]-3-(2,5-dimethoxyphenyl)prop-2-enamide
CID 7935696

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2R)-butan-2-yl]phenyl]-3-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]thiourea?
The IUPAC name of 1-[4-[(2R)-butan-2-yl]phenyl]-3-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]thiourea (CID 1297366) is 1-[4-[(2R)-butan-2-yl]phenyl]-3-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]thiourea.
What is the SMILES notation for 1-[4-[(2R)-butan-2-yl]phenyl]-3-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]thiourea?
The canonical SMILES for 1-[4-[(2R)-butan-2-yl]phenyl]-3-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]thiourea is CC[C@@H](C)c1ccc(NC(=S)N[C@@H](C)c2cc(OC)ccc2OC)cc1.
What is the InChIKey of 1-[4-[(2R)-butan-2-yl]phenyl]-3-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]thiourea?
The InChIKey is GLYZPMSFLGUUDB-CABCVRRESA-N. The full InChI is InChI=1S/C21H28N2O2S/c1-6-14(2)16-7-9-17(10-8-16)23-21(26)22-15(3)19-13-18(24-4)11-12-20(19)25-5/h7-15H,6H2,1-5H3,(H2,22,23,26)/t14-,15+/m1/s1.
What are the key properties of 1-[4-[(2R)-butan-2-yl]phenyl]-3-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]thiourea?
1-[4-[(2R)-butan-2-yl]phenyl]-3-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]thiourea has a molecular weight of 372.53 g/mol, XLogP of 5.26, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2R)-butan-2-yl]phenyl]-3-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]thiourea is sourced from PubChem (CID 1297366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).