1-(3-methyl-1,1-dioxothiolan-3-yl)-3-(2-nitrophenyl)thiourea

C12H15N3O4S2 — CID 3790980

IUPAC1-(3-methyl-1,1-dioxothiolan-3-yl)-3-(2-nitrophenyl)thiourea
SMILESCC1(NC(=S)Nc2ccccc2[N+](=O)[O-])CCS(=O)(=O)C1
InChIInChI=1S/C12H15N3O4S2/c1-12(6-7-21(18,19)8-12)14-11(20)13-9-4-2-3-5-10(9)15(16)17/h2-5H,6-8H2,1H3,(H2,13,14,20)
InChIKeyCPXVLQNEDUOLIF-UHFFFAOYSA-N
MW329.40 g/mol
LogP1.46
Rot. Bonds3

About 1-(3-methyl-1,1-dioxothiolan-3-yl)-3-(2-nitrophenyl)thiourea

1-(3-methyl-1,1-dioxothiolan-3-yl)-3-(2-nitrophenyl)thiourea (PubChem CID 3790980) has the molecular formula C12H15N3O4S2 and a molecular weight of 329.40 g/mol. Its IUPAC name is 1-(3-methyl-1,1-dioxothiolan-3-yl)-3-(2-nitrophenyl)thiourea.

Molecular Properties

Compound Name1-(3-methyl-1,1-dioxothiolan-3-yl)-3-(2-nitrophenyl)thiourea
PubChem CID3790980
Molecular FormulaC12H15N3O4S2
Molecular Weight329.40 g/mol
Exact Mass329.05
IUPAC Name1-(3-methyl-1,1-dioxothiolan-3-yl)-3-(2-nitrophenyl)thiourea
SMILESCC1(NC(=S)Nc2ccccc2[N+](=O)[O-])CCS(=O)(=O)C1
InChIInChI=1S/C12H15N3O4S2/c1-12(6-7-21(18,19)8-12)14-11(20)13-9-4-2-3-5-10(9)15(16)17/h2-5H,6-8H2,1H3,(H2,13,14,20)
InChIKeyCPXVLQNEDUOLIF-UHFFFAOYSA-N
XLogP1.46
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 51.46
H-Bond Donors ≤ 52
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-(2-chloro-5-nitrophenyl)-3-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]thiourea
CID 7945369
1-(2-methoxyphenyl)-3-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]thiourea
CID 51414995
1-(2,4-dinitrophenyl)-3-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]urea
CID 51496110
1-(2,4-dinitrophenyl)-3-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]urea
CID 51496109
3-methyl-N-[2-(2-nitrophenyl)ethyl]-1,1-dioxothiolan-3-amine
CID 63062115
1-(4-hydroxyphenyl)-3-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]thiourea
CID 7106340
3-fluoro-N-(3-methyl-1,1-dioxothiolan-3-yl)-4-nitrobenzamide
CID 62681284
4-(cyclopropylamino)-N-(3-methyl-1,1-dioxothiolan-3-yl)-3-nitrobenzamide
CID 51146157
1-(2-hydroxy-5-nitrophenyl)-3-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]urea
CID 7041338
1-N,2-N-bis[(3S)-3-methyl-1,1-dioxothiolan-3-yl]benzene-1,2-dicarboxamide
CID 2362502
1,1-dimethyl-3-(2-nitrophenyl)thiourea
CID 60641037
N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-2-(3-methyl-4-nitrophenoxy)acetamide
CID 31880581

Frequently Asked Questions

What is the IUPAC name of 1-(3-methyl-1,1-dioxothiolan-3-yl)-3-(2-nitrophenyl)thiourea?
The IUPAC name of 1-(3-methyl-1,1-dioxothiolan-3-yl)-3-(2-nitrophenyl)thiourea (CID 3790980) is 1-(3-methyl-1,1-dioxothiolan-3-yl)-3-(2-nitrophenyl)thiourea.
What is the SMILES notation for 1-(3-methyl-1,1-dioxothiolan-3-yl)-3-(2-nitrophenyl)thiourea?
The canonical SMILES for 1-(3-methyl-1,1-dioxothiolan-3-yl)-3-(2-nitrophenyl)thiourea is CC1(NC(=S)Nc2ccccc2[N+](=O)[O-])CCS(=O)(=O)C1.
What is the InChIKey of 1-(3-methyl-1,1-dioxothiolan-3-yl)-3-(2-nitrophenyl)thiourea?
The InChIKey is CPXVLQNEDUOLIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O4S2/c1-12(6-7-21(18,19)8-12)14-11(20)13-9-4-2-3-5-10(9)15(16)17/h2-5H,6-8H2,1H3,(H2,13,14,20).
What are the key properties of 1-(3-methyl-1,1-dioxothiolan-3-yl)-3-(2-nitrophenyl)thiourea?
1-(3-methyl-1,1-dioxothiolan-3-yl)-3-(2-nitrophenyl)thiourea has a molecular weight of 329.40 g/mol, XLogP of 1.46, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methyl-1,1-dioxothiolan-3-yl)-3-(2-nitrophenyl)thiourea is sourced from PubChem (CID 3790980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).