1-amino-3-(2-phenylethyl)thiourea

C9H13N3S — CID 2305793

IUPAC1-amino-3-(2-phenylethyl)thiourea
SMILESNNC(=S)NCCc1ccccc1
InChIInChI=1S/C9H13N3S/c10-12-9(13)11-7-6-8-4-2-1-3-5-8/h1-5H,6-7,10H2,(H2,11,12,13)
InChIKeyOBHWDZDVKIOZLQ-UHFFFAOYSA-N
MW195.29 g/mol
LogP0.57
Rot. Bonds3

About 1-amino-3-(2-phenylethyl)thiourea

1-amino-3-(2-phenylethyl)thiourea (PubChem CID 2305793) has the molecular formula C9H13N3S and a molecular weight of 195.29 g/mol. Its IUPAC name is 1-amino-3-(2-phenylethyl)thiourea.

Molecular Properties

Compound Name1-amino-3-(2-phenylethyl)thiourea
PubChem CID2305793
Molecular FormulaC9H13N3S
Molecular Weight195.29 g/mol
Exact Mass195.08
IUPAC Name1-amino-3-(2-phenylethyl)thiourea
SMILESNNC(=S)NCCc1ccccc1
InChIInChI=1S/C9H13N3S/c10-12-9(13)11-7-6-8-4-2-1-3-5-8/h1-5H,6-7,10H2,(H2,11,12,13)
InChIKeyOBHWDZDVKIOZLQ-UHFFFAOYSA-N
XLogP0.57
TPSA50.08 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.29
LogP ≤ 50.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-amino-3-(2-phenylethyl)thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-(2-phenylethyl)thiourea?
The IUPAC name of 1-amino-3-(2-phenylethyl)thiourea (CID 2305793) is 1-amino-3-(2-phenylethyl)thiourea.
What is the SMILES notation for 1-amino-3-(2-phenylethyl)thiourea?
The canonical SMILES for 1-amino-3-(2-phenylethyl)thiourea is NNC(=S)NCCc1ccccc1.
What is the InChIKey of 1-amino-3-(2-phenylethyl)thiourea?
The InChIKey is OBHWDZDVKIOZLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3S/c10-12-9(13)11-7-6-8-4-2-1-3-5-8/h1-5H,6-7,10H2,(H2,11,12,13).
What are the key properties of 1-amino-3-(2-phenylethyl)thiourea?
1-amino-3-(2-phenylethyl)thiourea has a molecular weight of 195.29 g/mol, XLogP of 0.57, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-(2-phenylethyl)thiourea is sourced from PubChem (CID 2305793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).