1-amino-3-benzylthiourea

C8H11N3S — CID 737135

IUPAC1-amino-3-benzylthiourea
SMILESNNC(=S)NCc1ccccc1
InChIInChI=1S/C8H11N3S/c9-11-8(12)10-6-7-4-2-1-3-5-7/h1-5H,6,9H2,(H2,10,11,12)
InChIKeyZTRUHAVBRPABTK-UHFFFAOYSA-N
MW181.26 g/mol
LogP0.52
Rot. Bonds2

About 1-amino-3-benzylthiourea

1-amino-3-benzylthiourea (PubChem CID 737135) has the molecular formula C8H11N3S and a molecular weight of 181.26 g/mol. Its IUPAC name is 1-amino-3-benzylthiourea.

Molecular Properties

Compound Name1-amino-3-benzylthiourea
PubChem CID737135
Molecular FormulaC8H11N3S
Molecular Weight181.26 g/mol
Exact Mass181.07
IUPAC Name1-amino-3-benzylthiourea
SMILESNNC(=S)NCc1ccccc1
InChIInChI=1S/C8H11N3S/c9-11-8(12)10-6-7-4-2-1-3-5-7/h1-5H,6,9H2,(H2,10,11,12)
InChIKeyZTRUHAVBRPABTK-UHFFFAOYSA-N
XLogP0.52
TPSA50.08 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.26
LogP ≤ 50.52
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-benzylthiourea?
The IUPAC name of 1-amino-3-benzylthiourea (CID 737135) is 1-amino-3-benzylthiourea.
What is the SMILES notation for 1-amino-3-benzylthiourea?
The canonical SMILES for 1-amino-3-benzylthiourea is NNC(=S)NCc1ccccc1.
What is the InChIKey of 1-amino-3-benzylthiourea?
The InChIKey is ZTRUHAVBRPABTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3S/c9-11-8(12)10-6-7-4-2-1-3-5-7/h1-5H,6,9H2,(H2,10,11,12).
What are the key properties of 1-amino-3-benzylthiourea?
1-amino-3-benzylthiourea has a molecular weight of 181.26 g/mol, XLogP of 0.52, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-benzylthiourea is sourced from PubChem (CID 737135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).