1-amino-3-[(4-nitrophenyl)methyl]thiourea

C8H10N4O2S — CID 10059583

IUPAC1-amino-3-[(4-nitrophenyl)methyl]thiourea
SMILESNNC(=S)NCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C8H10N4O2S/c9-11-8(15)10-5-6-1-3-7(4-2-6)12(13)14/h1-4H,5,9H2,(H2,10,11,15)
InChIKeyQLKRCQGJGZGLML-UHFFFAOYSA-N
MW226.26 g/mol
LogP0.43
Rot. Bonds3

About 1-amino-3-[(4-nitrophenyl)methyl]thiourea

1-amino-3-[(4-nitrophenyl)methyl]thiourea (PubChem CID 10059583) has the molecular formula C8H10N4O2S and a molecular weight of 226.26 g/mol. Its IUPAC name is 1-amino-3-[(4-nitrophenyl)methyl]thiourea.

Molecular Properties

Compound Name1-amino-3-[(4-nitrophenyl)methyl]thiourea
PubChem CID10059583
Molecular FormulaC8H10N4O2S
Molecular Weight226.26 g/mol
Exact Mass226.05
IUPAC Name1-amino-3-[(4-nitrophenyl)methyl]thiourea
SMILESNNC(=S)NCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C8H10N4O2S/c9-11-8(15)10-5-6-1-3-7(4-2-6)12(13)14/h1-4H,5,9H2,(H2,10,11,15)
InChIKeyQLKRCQGJGZGLML-UHFFFAOYSA-N
XLogP0.43
TPSA93.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.26
LogP ≤ 50.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', '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-amino-3-[(4-nitrophenyl)methyl]thiourea?
The IUPAC name of 1-amino-3-[(4-nitrophenyl)methyl]thiourea (CID 10059583) is 1-amino-3-[(4-nitrophenyl)methyl]thiourea.
What is the SMILES notation for 1-amino-3-[(4-nitrophenyl)methyl]thiourea?
The canonical SMILES for 1-amino-3-[(4-nitrophenyl)methyl]thiourea is NNC(=S)NCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-amino-3-[(4-nitrophenyl)methyl]thiourea?
The InChIKey is QLKRCQGJGZGLML-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N4O2S/c9-11-8(15)10-5-6-1-3-7(4-2-6)12(13)14/h1-4H,5,9H2,(H2,10,11,15).
What are the key properties of 1-amino-3-[(4-nitrophenyl)methyl]thiourea?
1-amino-3-[(4-nitrophenyl)methyl]thiourea has a molecular weight of 226.26 g/mol, XLogP of 0.43, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-[(4-nitrophenyl)methyl]thiourea is sourced from PubChem (CID 10059583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).