1-benzyl-1-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3-(4-propan-2-ylphenyl)thiourea

C21H24N2O2S2 — CID 8684407

IUPAC1-benzyl-1-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3-(4-propan-2-ylphenyl)thiourea
SMILESCC(C)c1ccc(NC(=S)N(Cc2ccccc2)[C@@H]2C=CS(=O)(=O)C2)cc1
InChIInChI=1S/C21H24N2O2S2/c1-16(2)18-8-10-19(11-9-18)22-21(26)23(14-17-6-4-3-5-7-17)20-12-13-27(24,25)15-20/h3-13,16,20H,14-15H2,1-2H3,(H,22,26)/t20-/m1/s1
InChIKeyGRHFRQRILHOCGG-HXUWFJFHSA-N
MW400.57 g/mol
LogP4.32
Rot. Bonds5

About 1-benzyl-1-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3-(4-propan-2-ylphenyl)thiourea

1-benzyl-1-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3-(4-propan-2-ylphenyl)thiourea (PubChem CID 8684407) has the molecular formula C21H24N2O2S2 and a molecular weight of 400.57 g/mol. Its IUPAC name is 1-benzyl-1-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3-(4-propan-2-ylphenyl)thiourea.

Molecular Properties

Compound Name1-benzyl-1-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3-(4-propan-2-ylphenyl)thiourea
PubChem CID8684407
Molecular FormulaC21H24N2O2S2
Molecular Weight400.57 g/mol
Exact Mass400.13
IUPAC Name1-benzyl-1-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3-(4-propan-2-ylphenyl)thiourea
SMILESCC(C)c1ccc(NC(=S)N(Cc2ccccc2)[C@@H]2C=CS(=O)(=O)C2)cc1
InChIInChI=1S/C21H24N2O2S2/c1-16(2)18-8-10-19(11-9-18)22-21(26)23(14-17-6-4-3-5-7-17)20-12-13-27(24,25)15-20/h3-13,16,20H,14-15H2,1-2H3,(H,22,26)/t20-/m1/s1
InChIKeyGRHFRQRILHOCGG-HXUWFJFHSA-N
XLogP4.32
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.57
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-1-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3-phenylthiourea
CID 129360570
1-benzyl-1-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3-(4-methoxyphenyl)thiourea
CID 8684393
1-benzyl-3-(3,4-dimethylphenyl)-1-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]thiourea
CID 8684399
1-benzyl-1-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3-methylthiourea
CID 8790363
1-benzyl-3-(3-chloro-2-methylphenyl)-1-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]thiourea
CID 8790421
1-benzyl-1-methyl-3-(4-propan-2-ylphenyl)thiourea
CID 8619912
3-(4-chlorophenyl)-1-cyclopropyl-1-[(4-propan-2-ylphenyl)methyl]thiourea
CID 9283855
N-benzyl-2-chloro-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]acetamide
CID 93478726
N-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3-phenyl-N-(4-propan-2-ylphenyl)propanamide
CID 7486953
1-[(3S)-1,1-dioxothiolan-3-yl]-1-(2-methylpropyl)-3-(4-propan-2-ylphenyl)thiourea
CID 8683147
N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-propan-2-ylphenyl)benzamide
CID 40642888
1-[(3R)-1,1-dioxothiolan-3-yl]-1-ethyl-3-(4-propan-2-ylphenyl)thiourea
CID 8681124

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-1-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3-(4-propan-2-ylphenyl)thiourea?
The IUPAC name of 1-benzyl-1-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3-(4-propan-2-ylphenyl)thiourea (CID 8684407) is 1-benzyl-1-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3-(4-propan-2-ylphenyl)thiourea.
What is the SMILES notation for 1-benzyl-1-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3-(4-propan-2-ylphenyl)thiourea?
The canonical SMILES for 1-benzyl-1-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3-(4-propan-2-ylphenyl)thiourea is CC(C)c1ccc(NC(=S)N(Cc2ccccc2)[C@@H]2C=CS(=O)(=O)C2)cc1.
What is the InChIKey of 1-benzyl-1-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3-(4-propan-2-ylphenyl)thiourea?
The InChIKey is GRHFRQRILHOCGG-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H24N2O2S2/c1-16(2)18-8-10-19(11-9-18)22-21(26)23(14-17-6-4-3-5-7-17)20-12-13-27(24,25)15-20/h3-13,16,20H,14-15H2,1-2H3,(H,22,26)/t20-/m1/s1.
What are the key properties of 1-benzyl-1-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3-(4-propan-2-ylphenyl)thiourea?
1-benzyl-1-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3-(4-propan-2-ylphenyl)thiourea has a molecular weight of 400.57 g/mol, XLogP of 4.32, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-1-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3-(4-propan-2-ylphenyl)thiourea is sourced from PubChem (CID 8684407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).