1-amino-3-(3-chlorophenyl)thiourea

C7H8ClN3S — CID 707050

IUPAC1-amino-3-(3-chlorophenyl)thiourea
SMILESNNC(=S)Nc1cccc(Cl)c1
InChIInChI=1S/C7H8ClN3S/c8-5-2-1-3-6(4-5)10-7(12)11-9/h1-4H,9H2,(H2,10,11,12)
InChIKeyYUSLJYYTYKWSHL-UHFFFAOYSA-N
MW201.68 g/mol
LogP1.50
Rot. Bonds1

About 1-amino-3-(3-chlorophenyl)thiourea

1-amino-3-(3-chlorophenyl)thiourea (PubChem CID 707050) has the molecular formula C7H8ClN3S and a molecular weight of 201.68 g/mol. Its IUPAC name is 1-amino-3-(3-chlorophenyl)thiourea.

Molecular Properties

Compound Name1-amino-3-(3-chlorophenyl)thiourea
PubChem CID707050
Molecular FormulaC7H8ClN3S
Molecular Weight201.68 g/mol
Exact Mass201.01
IUPAC Name1-amino-3-(3-chlorophenyl)thiourea
SMILESNNC(=S)Nc1cccc(Cl)c1
InChIInChI=1S/C7H8ClN3S/c8-5-2-1-3-6(4-5)10-7(12)11-9/h1-4H,9H2,(H2,10,11,12)
InChIKeyYUSLJYYTYKWSHL-UHFFFAOYSA-N
XLogP1.50
TPSA50.08 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.68
LogP ≤ 51.50
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-amino-3-(3-chlorophenyl)thiourea?
The IUPAC name of 1-amino-3-(3-chlorophenyl)thiourea (CID 707050) is 1-amino-3-(3-chlorophenyl)thiourea.
What is the SMILES notation for 1-amino-3-(3-chlorophenyl)thiourea?
The canonical SMILES for 1-amino-3-(3-chlorophenyl)thiourea is NNC(=S)Nc1cccc(Cl)c1.
What is the InChIKey of 1-amino-3-(3-chlorophenyl)thiourea?
The InChIKey is YUSLJYYTYKWSHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8ClN3S/c8-5-2-1-3-6(4-5)10-7(12)11-9/h1-4H,9H2,(H2,10,11,12).
What are the key properties of 1-amino-3-(3-chlorophenyl)thiourea?
1-amino-3-(3-chlorophenyl)thiourea has a molecular weight of 201.68 g/mol, XLogP of 1.50, 1 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-(3-chlorophenyl)thiourea is sourced from PubChem (CID 707050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).