1-[[4-(dimethylamino)phenyl]methyl]-1-(1,1-dioxothiolan-3-yl)-3-(4-methoxyphenyl)thiourea

C21H27N3O3S2 — CID 18883856

IUPAC1-[[4-(dimethylamino)phenyl]methyl]-1-(1,1-dioxothiolan-3-yl)-3-(4-methoxyphenyl)thiourea
SMILESCOc1ccc(NC(=S)N(Cc2ccc(N(C)C)cc2)C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C21H27N3O3S2/c1-23(2)18-8-4-16(5-9-18)14-24(19-12-13-29(25,26)15-19)21(28)22-17-6-10-20(27-3)11-7-17/h4-11,19H,12-15H2,1-3H3,(H,22,28)
InChIKeySTZLJUKKNAQXJZ-UHFFFAOYSA-N
MW433.60 g/mol
LogP3.15
Rot. Bonds6

About 1-[[4-(dimethylamino)phenyl]methyl]-1-(1,1-dioxothiolan-3-yl)-3-(4-methoxyphenyl)thiourea

1-[[4-(dimethylamino)phenyl]methyl]-1-(1,1-dioxothiolan-3-yl)-3-(4-methoxyphenyl)thiourea (PubChem CID 18883856) has the molecular formula C21H27N3O3S2 and a molecular weight of 433.60 g/mol. Its IUPAC name is 1-[[4-(dimethylamino)phenyl]methyl]-1-(1,1-dioxothiolan-3-yl)-3-(4-methoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[[4-(dimethylamino)phenyl]methyl]-1-(1,1-dioxothiolan-3-yl)-3-(4-methoxyphenyl)thiourea
PubChem CID18883856
Molecular FormulaC21H27N3O3S2
Molecular Weight433.60 g/mol
Exact Mass433.15
IUPAC Name1-[[4-(dimethylamino)phenyl]methyl]-1-(1,1-dioxothiolan-3-yl)-3-(4-methoxyphenyl)thiourea
SMILESCOc1ccc(NC(=S)N(Cc2ccc(N(C)C)cc2)C2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C21H27N3O3S2/c1-23(2)18-8-4-16(5-9-18)14-24(19-12-13-29(25,26)15-19)21(28)22-17-6-10-20(27-3)11-7-17/h4-11,19H,12-15H2,1-3H3,(H,22,28)
InChIKeySTZLJUKKNAQXJZ-UHFFFAOYSA-N
XLogP3.15
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.60
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[(3S)-1,1-dioxothiolan-3-yl]-3-ethyl-1-[(4-methoxyphenyl)methyl]thiourea
CID 9231459
1-[(3S)-1,1-dioxothiolan-3-yl]-1-[(4-methoxyphenyl)methyl]-3-prop-2-enylthiourea
CID 9231450
1-[[4-(dimethylamino)phenyl]methyl]-1-(1,1-dioxothiolan-3-yl)-3-phenylurea
CID 18883799
1-[(3S)-1,1-dioxothiolan-3-yl]-3-(4-methoxyphenyl)-1-[[(2R)-oxolan-2-yl]methyl]thiourea
CID 8680739
N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-2-methylpropanamide
CID 3791230
1-[(3R)-1,1-dioxothiolan-3-yl]-3-(4-ethoxyphenyl)-1-propylthiourea
CID 8683186
N-[(3R)-1,1-dioxothiolan-3-yl]-2-(4-methoxyphenoxy)-N-[(4-methoxyphenyl)methyl]acetamide
CID 7986144
1-benzyl-1-[(3S)-1,1-dioxothiolan-3-yl]-3-(4-nitrophenyl)thiourea
CID 8655216
N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-methoxyphenyl)methyl]-3-methylbutanamide
CID 40607572
N-[[4-(dimethylamino)phenyl]methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(2-methoxyphenoxy)acetamide
CID 7079618
N-[[4-(dimethylamino)phenyl]methyl]-N-(1,1-dioxothiolan-3-yl)-2-(4-fluorophenoxy)acetamide
CID 663596
N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-ethylphenyl)methyl]-4-methoxybenzamide
CID 7123320

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(dimethylamino)phenyl]methyl]-1-(1,1-dioxothiolan-3-yl)-3-(4-methoxyphenyl)thiourea?
The IUPAC name of 1-[[4-(dimethylamino)phenyl]methyl]-1-(1,1-dioxothiolan-3-yl)-3-(4-methoxyphenyl)thiourea (CID 18883856) is 1-[[4-(dimethylamino)phenyl]methyl]-1-(1,1-dioxothiolan-3-yl)-3-(4-methoxyphenyl)thiourea.
What is the SMILES notation for 1-[[4-(dimethylamino)phenyl]methyl]-1-(1,1-dioxothiolan-3-yl)-3-(4-methoxyphenyl)thiourea?
The canonical SMILES for 1-[[4-(dimethylamino)phenyl]methyl]-1-(1,1-dioxothiolan-3-yl)-3-(4-methoxyphenyl)thiourea is COc1ccc(NC(=S)N(Cc2ccc(N(C)C)cc2)C2CCS(=O)(=O)C2)cc1.
What is the InChIKey of 1-[[4-(dimethylamino)phenyl]methyl]-1-(1,1-dioxothiolan-3-yl)-3-(4-methoxyphenyl)thiourea?
The InChIKey is STZLJUKKNAQXJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3S2/c1-23(2)18-8-4-16(5-9-18)14-24(19-12-13-29(25,26)15-19)21(28)22-17-6-10-20(27-3)11-7-17/h4-11,19H,12-15H2,1-3H3,(H,22,28).
What are the key properties of 1-[[4-(dimethylamino)phenyl]methyl]-1-(1,1-dioxothiolan-3-yl)-3-(4-methoxyphenyl)thiourea?
1-[[4-(dimethylamino)phenyl]methyl]-1-(1,1-dioxothiolan-3-yl)-3-(4-methoxyphenyl)thiourea has a molecular weight of 433.60 g/mol, XLogP of 3.15, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(dimethylamino)phenyl]methyl]-1-(1,1-dioxothiolan-3-yl)-3-(4-methoxyphenyl)thiourea is sourced from PubChem (CID 18883856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).