1-(2,4-dinitroanilino)-3-propan-2-ylthiourea

C10H13N5O4S — CID 8657128

IUPAC1-(2,4-dinitroanilino)-3-propan-2-ylthiourea
SMILESCC(C)NC(=S)NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C10H13N5O4S/c1-6(2)11-10(20)13-12-8-4-3-7(14(16)17)5-9(8)15(18)19/h3-6,12H,1-2H3,(H2,11,13,20)
InChIKeyLQZVGQLDASCWPA-UHFFFAOYSA-N
MW299.31 g/mol
LogP1.70
Rot. Bonds5

About 1-(2,4-dinitroanilino)-3-propan-2-ylthiourea

1-(2,4-dinitroanilino)-3-propan-2-ylthiourea (PubChem CID 8657128) has the molecular formula C10H13N5O4S and a molecular weight of 299.31 g/mol. Its IUPAC name is 1-(2,4-dinitroanilino)-3-propan-2-ylthiourea.

Molecular Properties

Compound Name1-(2,4-dinitroanilino)-3-propan-2-ylthiourea
PubChem CID8657128
Molecular FormulaC10H13N5O4S
Molecular Weight299.31 g/mol
Exact Mass299.07
IUPAC Name1-(2,4-dinitroanilino)-3-propan-2-ylthiourea
SMILESCC(C)NC(=S)NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C10H13N5O4S/c1-6(2)11-10(20)13-12-8-4-3-7(14(16)17)5-9(8)15(18)19/h3-6,12H,1-2H3,(H2,11,13,20)
InChIKeyLQZVGQLDASCWPA-UHFFFAOYSA-N
XLogP1.70
TPSA122.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.31
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-propan-2-ylthiourea?
The IUPAC name of 1-(2,4-dinitroanilino)-3-propan-2-ylthiourea (CID 8657128) is 1-(2,4-dinitroanilino)-3-propan-2-ylthiourea.
What is the SMILES notation for 1-(2,4-dinitroanilino)-3-propan-2-ylthiourea?
The canonical SMILES for 1-(2,4-dinitroanilino)-3-propan-2-ylthiourea is CC(C)NC(=S)NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of 1-(2,4-dinitroanilino)-3-propan-2-ylthiourea?
The InChIKey is LQZVGQLDASCWPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N5O4S/c1-6(2)11-10(20)13-12-8-4-3-7(14(16)17)5-9(8)15(18)19/h3-6,12H,1-2H3,(H2,11,13,20).
What are the key properties of 1-(2,4-dinitroanilino)-3-propan-2-ylthiourea?
1-(2,4-dinitroanilino)-3-propan-2-ylthiourea has a molecular weight of 299.31 g/mol, XLogP of 1.70, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dinitroanilino)-3-propan-2-ylthiourea is sourced from PubChem (CID 8657128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).