1-(2,4-dinitroanilino)-3-(3-methyl-1,1-dioxothiolan-3-yl)thiourea

C12H15N5O6S2 — CID 3449295

IUPAC1-(2,4-dinitroanilino)-3-(3-methyl-1,1-dioxothiolan-3-yl)thiourea
SMILESCC1(NC(=S)NNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CCS(=O)(=O)C1
InChIInChI=1S/C12H15N5O6S2/c1-12(4-5-25(22,23)7-12)13-11(24)15-14-9-3-2-8(16(18)19)6-10(9)17(20)21/h2-3,6,14H,4-5,7H2,1H3,(H2,13,15,24)
InChIKeyCXCLMCCMXIEZRG-UHFFFAOYSA-N
MW389.42 g/mol
LogP0.87
Rot. Bonds5

About 1-(2,4-dinitroanilino)-3-(3-methyl-1,1-dioxothiolan-3-yl)thiourea

1-(2,4-dinitroanilino)-3-(3-methyl-1,1-dioxothiolan-3-yl)thiourea (PubChem CID 3449295) has the molecular formula C12H15N5O6S2 and a molecular weight of 389.42 g/mol. Its IUPAC name is 1-(2,4-dinitroanilino)-3-(3-methyl-1,1-dioxothiolan-3-yl)thiourea.

Molecular Properties

Compound Name1-(2,4-dinitroanilino)-3-(3-methyl-1,1-dioxothiolan-3-yl)thiourea
PubChem CID3449295
Molecular FormulaC12H15N5O6S2
Molecular Weight389.42 g/mol
Exact Mass389.05
IUPAC Name1-(2,4-dinitroanilino)-3-(3-methyl-1,1-dioxothiolan-3-yl)thiourea
SMILESCC1(NC(=S)NNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CCS(=O)(=O)C1
InChIInChI=1S/C12H15N5O6S2/c1-12(4-5-25(22,23)7-12)13-11(24)15-14-9-3-2-8(16(18)19)6-10(9)17(20)21/h2-3,6,14H,4-5,7H2,1H3,(H2,13,15,24)
InChIKeyCXCLMCCMXIEZRG-UHFFFAOYSA-N
XLogP0.87
TPSA156.51 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.42
LogP ≤ 50.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dinitroanilino)-3-(3-methyl-1,1-dioxothiolan-3-yl)thiourea?
The IUPAC name of 1-(2,4-dinitroanilino)-3-(3-methyl-1,1-dioxothiolan-3-yl)thiourea (CID 3449295) is 1-(2,4-dinitroanilino)-3-(3-methyl-1,1-dioxothiolan-3-yl)thiourea.
What is the SMILES notation for 1-(2,4-dinitroanilino)-3-(3-methyl-1,1-dioxothiolan-3-yl)thiourea?
The canonical SMILES for 1-(2,4-dinitroanilino)-3-(3-methyl-1,1-dioxothiolan-3-yl)thiourea is CC1(NC(=S)NNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CCS(=O)(=O)C1.
What is the InChIKey of 1-(2,4-dinitroanilino)-3-(3-methyl-1,1-dioxothiolan-3-yl)thiourea?
The InChIKey is CXCLMCCMXIEZRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O6S2/c1-12(4-5-25(22,23)7-12)13-11(24)15-14-9-3-2-8(16(18)19)6-10(9)17(20)21/h2-3,6,14H,4-5,7H2,1H3,(H2,13,15,24).
What are the key properties of 1-(2,4-dinitroanilino)-3-(3-methyl-1,1-dioxothiolan-3-yl)thiourea?
1-(2,4-dinitroanilino)-3-(3-methyl-1,1-dioxothiolan-3-yl)thiourea has a molecular weight of 389.42 g/mol, XLogP of 0.87, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dinitroanilino)-3-(3-methyl-1,1-dioxothiolan-3-yl)thiourea is sourced from PubChem (CID 3449295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).