1-benzyl-1-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3-(4-methoxyphenyl)thiourea

C19H20N2O3S2 — CID 8684393

IUPAC1-benzyl-1-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3-(4-methoxyphenyl)thiourea
SMILESCOc1ccc(NC(=S)N(Cc2ccccc2)[C@H]2C=CS(=O)(=O)C2)cc1
InChIInChI=1S/C19H20N2O3S2/c1-24-18-9-7-16(8-10-18)20-19(25)21(13-15-5-3-2-4-6-15)17-11-12-26(22,23)14-17/h2-12,17H,13-14H2,1H3,(H,20,25)/t17-/m0/s1
InChIKeyVNIJZHSBLYCNKZ-KRWDZBQOSA-N
MW388.51 g/mol
LogP3.20
Rot. Bonds5

About 1-benzyl-1-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3-(4-methoxyphenyl)thiourea

1-benzyl-1-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3-(4-methoxyphenyl)thiourea (PubChem CID 8684393) has the molecular formula C19H20N2O3S2 and a molecular weight of 388.51 g/mol. Its IUPAC name is 1-benzyl-1-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3-(4-methoxyphenyl)thiourea.

Molecular Properties

Compound Name1-benzyl-1-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3-(4-methoxyphenyl)thiourea
PubChem CID8684393
Molecular FormulaC19H20N2O3S2
Molecular Weight388.51 g/mol
Exact Mass388.09
IUPAC Name1-benzyl-1-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3-(4-methoxyphenyl)thiourea
SMILESCOc1ccc(NC(=S)N(Cc2ccccc2)[C@H]2C=CS(=O)(=O)C2)cc1
InChIInChI=1S/C19H20N2O3S2/c1-24-18-9-7-16(8-10-18)20-19(25)21(13-15-5-3-2-4-6-15)17-11-12-26(22,23)14-17/h2-12,17H,13-14H2,1H3,(H,20,25)/t17-/m0/s1
InChIKeyVNIJZHSBLYCNKZ-KRWDZBQOSA-N
XLogP3.20
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3-(4-propan-2-ylphenyl)thiourea
CID 8684407
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
[2-[benzyl-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]amino]-2-oxoethyl] 4-methoxybenzoate
CID 9011170
N-benzyl-2-chloro-N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]acetamide
CID 93478726
N-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-methoxyphenyl)-3-phenylpropanamide
CID 40505774
1-[[4-(dimethylamino)phenyl]methyl]-1-(1,1-dioxothiolan-3-yl)-3-(4-methoxyphenyl)thiourea
CID 18883856
1-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-3-(4-methoxyphenyl)thiourea
CID 3810935
methyl 4-[3-[benzyl-[(4-methoxyphenyl)carbamothioyl]amino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 5167437
2-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-(4-methoxyphenyl)acetamide
CID 1382298
3-(4-methoxyphenyl)-1-[(4-methylphenyl)methyl]-1-propylthiourea
CID 9217139

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-1-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3-(4-methoxyphenyl)thiourea?
The IUPAC name of 1-benzyl-1-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3-(4-methoxyphenyl)thiourea (CID 8684393) is 1-benzyl-1-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3-(4-methoxyphenyl)thiourea.
What is the SMILES notation for 1-benzyl-1-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3-(4-methoxyphenyl)thiourea?
The canonical SMILES for 1-benzyl-1-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3-(4-methoxyphenyl)thiourea is COc1ccc(NC(=S)N(Cc2ccccc2)[C@H]2C=CS(=O)(=O)C2)cc1.
What is the InChIKey of 1-benzyl-1-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3-(4-methoxyphenyl)thiourea?
The InChIKey is VNIJZHSBLYCNKZ-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H20N2O3S2/c1-24-18-9-7-16(8-10-18)20-19(25)21(13-15-5-3-2-4-6-15)17-11-12-26(22,23)14-17/h2-12,17H,13-14H2,1H3,(H,20,25)/t17-/m0/s1.
What are the key properties of 1-benzyl-1-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3-(4-methoxyphenyl)thiourea?
1-benzyl-1-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3-(4-methoxyphenyl)thiourea has a molecular weight of 388.51 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-1-[(3S)-1,1-dioxo-2,3-dihydrothiophen-3-yl]-3-(4-methoxyphenyl)thiourea is sourced from PubChem (CID 8684393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).