1-benzyl-1-[(3S)-1,1-dioxothiolan-3-yl]-3-(4-nitrophenyl)thiourea

C18H19N3O4S2 — CID 8655216

IUPAC1-benzyl-1-[(3S)-1,1-dioxothiolan-3-yl]-3-(4-nitrophenyl)thiourea
SMILESO=[N+]([O-])c1ccc(NC(=S)N(Cc2ccccc2)[C@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C18H19N3O4S2/c22-21(23)16-8-6-15(7-9-16)19-18(26)20(12-14-4-2-1-3-5-14)17-10-11-27(24,25)13-17/h1-9,17H,10-13H2,(H,19,26)/t17-/m0/s1
InChIKeyOESVXTIZQOVZGW-KRWDZBQOSA-N
MW405.50 g/mol
LogP2.98
Rot. Bonds5

About 1-benzyl-1-[(3S)-1,1-dioxothiolan-3-yl]-3-(4-nitrophenyl)thiourea

1-benzyl-1-[(3S)-1,1-dioxothiolan-3-yl]-3-(4-nitrophenyl)thiourea (PubChem CID 8655216) has the molecular formula C18H19N3O4S2 and a molecular weight of 405.50 g/mol. Its IUPAC name is 1-benzyl-1-[(3S)-1,1-dioxothiolan-3-yl]-3-(4-nitrophenyl)thiourea.

Molecular Properties

Compound Name1-benzyl-1-[(3S)-1,1-dioxothiolan-3-yl]-3-(4-nitrophenyl)thiourea
PubChem CID8655216
Molecular FormulaC18H19N3O4S2
Molecular Weight405.50 g/mol
Exact Mass405.08
IUPAC Name1-benzyl-1-[(3S)-1,1-dioxothiolan-3-yl]-3-(4-nitrophenyl)thiourea
SMILESO=[N+]([O-])c1ccc(NC(=S)N(Cc2ccccc2)[C@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C18H19N3O4S2/c22-21(23)16-8-6-15(7-9-16)19-18(26)20(12-14-4-2-1-3-5-14)17-10-11-27(24,25)13-17/h1-9,17H,10-13H2,(H,19,26)/t17-/m0/s1
InChIKeyOESVXTIZQOVZGW-KRWDZBQOSA-N
XLogP2.98
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-butyl-1-[(3R)-1,1-dioxothiolan-3-yl]-3-(4-nitrophenyl)thiourea
CID 8682331
1-benzyl-3-cyclopropyl-1-[(3R)-1,1-dioxothiolan-3-yl]thiourea
CID 8677912
1-[[4-(dimethylamino)phenyl]methyl]-1-(1,1-dioxothiolan-3-yl)-3-(4-methoxyphenyl)thiourea
CID 18883856
N-benzyl-N-(1,1-dioxothiolan-3-yl)-2-(3-nitrophenoxy)acetamide
CID 3342959
N-benzyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(2-nitrophenoxy)acetamide
CID 7560807
N-[[4-(dimethylamino)phenyl]methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-4-nitrobenzamide
CID 7117775
N-benzyl-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 7198186
1-[(3S)-1,1-dioxothiolan-3-yl]-1-(2-methylpropyl)-3-(4-propan-2-ylphenyl)thiourea
CID 8683147
N-[(3S)-1,1-dioxothiolan-3-yl]-4-nitro-N-[(4-propan-2-ylphenyl)methyl]benzamide
CID 7509760
1-[(3R)-1,1-dioxothiolan-3-yl]-1-ethyl-3-(4-propan-2-ylphenyl)thiourea
CID 8681124
1-[[4-(dimethylamino)phenyl]methyl]-1-(1,1-dioxothiolan-3-yl)-3-phenylurea
CID 18883799
N-[(4-chlorophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-nitrophenoxy)acetamide
CID 41032339

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-1-[(3S)-1,1-dioxothiolan-3-yl]-3-(4-nitrophenyl)thiourea?
The IUPAC name of 1-benzyl-1-[(3S)-1,1-dioxothiolan-3-yl]-3-(4-nitrophenyl)thiourea (CID 8655216) is 1-benzyl-1-[(3S)-1,1-dioxothiolan-3-yl]-3-(4-nitrophenyl)thiourea.
What is the SMILES notation for 1-benzyl-1-[(3S)-1,1-dioxothiolan-3-yl]-3-(4-nitrophenyl)thiourea?
The canonical SMILES for 1-benzyl-1-[(3S)-1,1-dioxothiolan-3-yl]-3-(4-nitrophenyl)thiourea is O=[N+]([O-])c1ccc(NC(=S)N(Cc2ccccc2)[C@H]2CCS(=O)(=O)C2)cc1.
What is the InChIKey of 1-benzyl-1-[(3S)-1,1-dioxothiolan-3-yl]-3-(4-nitrophenyl)thiourea?
The InChIKey is OESVXTIZQOVZGW-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H19N3O4S2/c22-21(23)16-8-6-15(7-9-16)19-18(26)20(12-14-4-2-1-3-5-14)17-10-11-27(24,25)13-17/h1-9,17H,10-13H2,(H,19,26)/t17-/m0/s1.
What are the key properties of 1-benzyl-1-[(3S)-1,1-dioxothiolan-3-yl]-3-(4-nitrophenyl)thiourea?
1-benzyl-1-[(3S)-1,1-dioxothiolan-3-yl]-3-(4-nitrophenyl)thiourea has a molecular weight of 405.50 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-1-[(3S)-1,1-dioxothiolan-3-yl]-3-(4-nitrophenyl)thiourea is sourced from PubChem (CID 8655216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).