1-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-(3-nitro-4-pyridinyl)urea

C13H14N4O3S — CID 84599352

IUPAC1-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-(3-nitro-4-pyridinyl)urea
SMILESCc1ccc(CN(C)C(=O)Nc2ccncc2[N+](=O)[O-])s1
InChIInChI=1S/C13H14N4O3S/c1-9-3-4-10(21-9)8-16(2)13(18)15-11-5-6-14-7-12(11)17(19)20/h3-7H,8H2,1-2H3,(H,14,15,18)
InChIKeyGIAOIALNZVYFGB-UHFFFAOYSA-N
MW306.35 g/mol
LogP3.02
Rot. Bonds4

About 1-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-(3-nitro-4-pyridinyl)urea

1-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-(3-nitro-4-pyridinyl)urea (PubChem CID 84599352) has the molecular formula C13H14N4O3S and a molecular weight of 306.35 g/mol. Its IUPAC name is 1-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-(3-nitro-4-pyridinyl)urea.

Molecular Properties

Compound Name1-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-(3-nitro-4-pyridinyl)urea
PubChem CID84599352
Molecular FormulaC13H14N4O3S
Molecular Weight306.35 g/mol
Exact Mass306.08
IUPAC Name1-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-(3-nitro-4-pyridinyl)urea
SMILESCc1ccc(CN(C)C(=O)Nc2ccncc2[N+](=O)[O-])s1
InChIInChI=1S/C13H14N4O3S/c1-9-3-4-10(21-9)8-16(2)13(18)15-11-5-6-14-7-12(11)17(19)20/h3-7H,8H2,1-2H3,(H,14,15,18)
InChIKeyGIAOIALNZVYFGB-UHFFFAOYSA-N
XLogP3.02
TPSA88.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.35
LogP ≤ 53.02
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-(3-nitro-4-pyridinyl)urea?
The IUPAC name of 1-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-(3-nitro-4-pyridinyl)urea (CID 84599352) is 1-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-(3-nitro-4-pyridinyl)urea.
What is the SMILES notation for 1-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-(3-nitro-4-pyridinyl)urea?
The canonical SMILES for 1-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-(3-nitro-4-pyridinyl)urea is Cc1ccc(CN(C)C(=O)Nc2ccncc2[N+](=O)[O-])s1.
What is the InChIKey of 1-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-(3-nitro-4-pyridinyl)urea?
The InChIKey is GIAOIALNZVYFGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O3S/c1-9-3-4-10(21-9)8-16(2)13(18)15-11-5-6-14-7-12(11)17(19)20/h3-7H,8H2,1-2H3,(H,14,15,18).
What are the key properties of 1-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-(3-nitro-4-pyridinyl)urea?
1-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-(3-nitro-4-pyridinyl)urea has a molecular weight of 306.35 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-(3-nitro-4-pyridinyl)urea is sourced from PubChem (CID 84599352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).