1-(2-nitroanilino)-3-propylthiourea

C10H14N4O2S — CID 7942633

IUPAC1-(2-nitroanilino)-3-propylthiourea
SMILESCCCNC(=S)NNc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C10H14N4O2S/c1-2-7-11-10(17)13-12-8-5-3-4-6-9(8)14(15)16/h3-6,12H,2,7H2,1H3,(H2,11,13,17)
InChIKeyLFHYKKJWNNXUHS-UHFFFAOYSA-N
MW254.31 g/mol
LogP1.80
Rot. Bonds5

About 1-(2-nitroanilino)-3-propylthiourea

1-(2-nitroanilino)-3-propylthiourea (PubChem CID 7942633) has the molecular formula C10H14N4O2S and a molecular weight of 254.31 g/mol. Its IUPAC name is 1-(2-nitroanilino)-3-propylthiourea.

Molecular Properties

Compound Name1-(2-nitroanilino)-3-propylthiourea
PubChem CID7942633
Molecular FormulaC10H14N4O2S
Molecular Weight254.31 g/mol
Exact Mass254.08
IUPAC Name1-(2-nitroanilino)-3-propylthiourea
SMILESCCCNC(=S)NNc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C10H14N4O2S/c1-2-7-11-10(17)13-12-8-5-3-4-6-9(8)14(15)16/h3-6,12H,2,7H2,1H3,(H2,11,13,17)
InChIKeyLFHYKKJWNNXUHS-UHFFFAOYSA-N
XLogP1.80
TPSA79.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-nitroanilino)-3-propylthiourea?
The IUPAC name of 1-(2-nitroanilino)-3-propylthiourea (CID 7942633) is 1-(2-nitroanilino)-3-propylthiourea.
What is the SMILES notation for 1-(2-nitroanilino)-3-propylthiourea?
The canonical SMILES for 1-(2-nitroanilino)-3-propylthiourea is CCCNC(=S)NNc1ccccc1[N+](=O)[O-].
What is the InChIKey of 1-(2-nitroanilino)-3-propylthiourea?
The InChIKey is LFHYKKJWNNXUHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N4O2S/c1-2-7-11-10(17)13-12-8-5-3-4-6-9(8)14(15)16/h3-6,12H,2,7H2,1H3,(H2,11,13,17).
What are the key properties of 1-(2-nitroanilino)-3-propylthiourea?
1-(2-nitroanilino)-3-propylthiourea has a molecular weight of 254.31 g/mol, XLogP of 1.80, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-nitroanilino)-3-propylthiourea is sourced from PubChem (CID 7942633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).