1-amino-3-phenylthiourea

C7H9N3S — CID 730679

IUPAC1-amino-3-phenylthiourea
SMILESNNC(=S)Nc1ccccc1
InChIInChI=1S/C7H9N3S/c8-10-7(11)9-6-4-2-1-3-5-6/h1-5H,8H2,(H2,9,10,11)
InChIKeyKKIGUVBJOHCXSP-UHFFFAOYSA-N
MW167.24 g/mol
LogP0.85
Rot. Bonds1

About 1-amino-3-phenylthiourea

1-amino-3-phenylthiourea (PubChem CID 730679) has the molecular formula C7H9N3S and a molecular weight of 167.24 g/mol. Its IUPAC name is 1-amino-3-phenylthiourea.

Molecular Properties

Compound Name1-amino-3-phenylthiourea
PubChem CID730679
Molecular FormulaC7H9N3S
Molecular Weight167.24 g/mol
Exact Mass167.05
IUPAC Name1-amino-3-phenylthiourea
SMILESNNC(=S)Nc1ccccc1
InChIInChI=1S/C7H9N3S/c8-10-7(11)9-6-4-2-1-3-5-6/h1-5H,8H2,(H2,9,10,11)
InChIKeyKKIGUVBJOHCXSP-UHFFFAOYSA-N
XLogP0.85
TPSA50.08 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 ≤ 50.85
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-phenylthiourea?
The IUPAC name of 1-amino-3-phenylthiourea (CID 730679) is 1-amino-3-phenylthiourea.
What is the SMILES notation for 1-amino-3-phenylthiourea?
The canonical SMILES for 1-amino-3-phenylthiourea is NNC(=S)Nc1ccccc1.
What is the InChIKey of 1-amino-3-phenylthiourea?
The InChIKey is KKIGUVBJOHCXSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3S/c8-10-7(11)9-6-4-2-1-3-5-6/h1-5H,8H2,(H2,9,10,11).
What are the key properties of 1-amino-3-phenylthiourea?
1-amino-3-phenylthiourea has a molecular weight of 167.24 g/mol, XLogP of 0.85, 1 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-phenylthiourea is sourced from PubChem (CID 730679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).