1-(2,4-dinitroanilino)-3-prop-2-enylthiourea

C10H11N5O4S — CID 8657103

IUPAC1-(2,4-dinitroanilino)-3-prop-2-enylthiourea
SMILESC=CCNC(=S)NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C10H11N5O4S/c1-2-5-11-10(20)13-12-8-4-3-7(14(16)17)6-9(8)15(18)19/h2-4,6,12H,1,5H2,(H2,11,13,20)
InChIKeyIHGJSBHQEOQFAZ-UHFFFAOYSA-N
MW297.30 g/mol
LogP1.48
Rot. Bonds6

About 1-(2,4-dinitroanilino)-3-prop-2-enylthiourea

1-(2,4-dinitroanilino)-3-prop-2-enylthiourea (PubChem CID 8657103) has the molecular formula C10H11N5O4S and a molecular weight of 297.30 g/mol. Its IUPAC name is 1-(2,4-dinitroanilino)-3-prop-2-enylthiourea.

Molecular Properties

Compound Name1-(2,4-dinitroanilino)-3-prop-2-enylthiourea
PubChem CID8657103
Molecular FormulaC10H11N5O4S
Molecular Weight297.30 g/mol
Exact Mass297.05
IUPAC Name1-(2,4-dinitroanilino)-3-prop-2-enylthiourea
SMILESC=CCNC(=S)NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C10H11N5O4S/c1-2-5-11-10(20)13-12-8-4-3-7(14(16)17)6-9(8)15(18)19/h2-4,6,12H,1,5H2,(H2,11,13,20)
InChIKeyIHGJSBHQEOQFAZ-UHFFFAOYSA-N
XLogP1.48
TPSA122.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.30
LogP ≤ 51.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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-prop-2-enylthiourea?
The IUPAC name of 1-(2,4-dinitroanilino)-3-prop-2-enylthiourea (CID 8657103) is 1-(2,4-dinitroanilino)-3-prop-2-enylthiourea.
What is the SMILES notation for 1-(2,4-dinitroanilino)-3-prop-2-enylthiourea?
The canonical SMILES for 1-(2,4-dinitroanilino)-3-prop-2-enylthiourea is C=CCNC(=S)NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of 1-(2,4-dinitroanilino)-3-prop-2-enylthiourea?
The InChIKey is IHGJSBHQEOQFAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N5O4S/c1-2-5-11-10(20)13-12-8-4-3-7(14(16)17)6-9(8)15(18)19/h2-4,6,12H,1,5H2,(H2,11,13,20).
What are the key properties of 1-(2,4-dinitroanilino)-3-prop-2-enylthiourea?
1-(2,4-dinitroanilino)-3-prop-2-enylthiourea has a molecular weight of 297.30 g/mol, XLogP of 1.48, 6 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-prop-2-enylthiourea is sourced from PubChem (CID 8657103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).