(2-aminophenyl)thiourea

C7H9N3S — CID 3003575

IUPAC(2-aminophenyl)thiourea
SMILESNC(=S)Nc1ccccc1N
InChIInChI=1S/C7H9N3S/c8-5-3-1-2-4-6(5)10-7(9)11/h1-4H,8H2,(H3,9,10,11)
InChIKeyHZFPIVZQYGZVEO-UHFFFAOYSA-N
MW167.24 g/mol
LogP0.92
Rot. Bonds1

About (2-aminophenyl)thiourea

(2-aminophenyl)thiourea (PubChem CID 3003575) has the molecular formula C7H9N3S and a molecular weight of 167.24 g/mol. Its IUPAC name is (2-aminophenyl)thiourea.

Molecular Properties

Compound Name(2-aminophenyl)thiourea
PubChem CID3003575
Molecular FormulaC7H9N3S
Molecular Weight167.24 g/mol
Exact Mass167.05
IUPAC Name(2-aminophenyl)thiourea
SMILESNC(=S)Nc1ccccc1N
InChIInChI=1S/C7H9N3S/c8-5-3-1-2-4-6(5)10-7(9)11/h1-4H,8H2,(H3,9,10,11)
InChIKeyHZFPIVZQYGZVEO-UHFFFAOYSA-N
XLogP0.92
TPSA64.07 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.24
LogP ≤ 50.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-aminophenyl)thiourea?
The IUPAC name of (2-aminophenyl)thiourea (CID 3003575) is (2-aminophenyl)thiourea.
What is the SMILES notation for (2-aminophenyl)thiourea?
The canonical SMILES for (2-aminophenyl)thiourea is NC(=S)Nc1ccccc1N.
What is the InChIKey of (2-aminophenyl)thiourea?
The InChIKey is HZFPIVZQYGZVEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3S/c8-5-3-1-2-4-6(5)10-7(9)11/h1-4H,8H2,(H3,9,10,11).
What are the key properties of (2-aminophenyl)thiourea?
(2-aminophenyl)thiourea has a molecular weight of 167.24 g/mol, XLogP of 0.92, 1 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-aminophenyl)thiourea is sourced from PubChem (CID 3003575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).