1-anilino-3-benzylthiourea

C14H15N3S — CID 2324360

IUPAC1-anilino-3-benzylthiourea
SMILESS=C(NCc1ccccc1)NNc1ccccc1
InChIInChI=1S/C14H15N3S/c18-14(15-11-12-7-3-1-4-8-12)17-16-13-9-5-2-6-10-13/h1-10,16H,11H2,(H2,15,17,18)
InChIKeyBXIJDLFIMVLRQN-UHFFFAOYSA-N
MW257.36 g/mol
LogP2.68
Rot. Bonds4

About 1-anilino-3-benzylthiourea

1-anilino-3-benzylthiourea (PubChem CID 2324360) has the molecular formula C14H15N3S and a molecular weight of 257.36 g/mol. Its IUPAC name is 1-anilino-3-benzylthiourea.

Molecular Properties

Compound Name1-anilino-3-benzylthiourea
PubChem CID2324360
Molecular FormulaC14H15N3S
Molecular Weight257.36 g/mol
Exact Mass257.10
IUPAC Name1-anilino-3-benzylthiourea
SMILESS=C(NCc1ccccc1)NNc1ccccc1
InChIInChI=1S/C14H15N3S/c18-14(15-11-12-7-3-1-4-8-12)17-16-13-9-5-2-6-10-13/h1-10,16H,11H2,(H2,15,17,18)
InChIKeyBXIJDLFIMVLRQN-UHFFFAOYSA-N
XLogP2.68
TPSA36.09 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.36
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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-anilino-3-benzylthiourea?
The IUPAC name of 1-anilino-3-benzylthiourea (CID 2324360) is 1-anilino-3-benzylthiourea.
What is the SMILES notation for 1-anilino-3-benzylthiourea?
The canonical SMILES for 1-anilino-3-benzylthiourea is S=C(NCc1ccccc1)NNc1ccccc1.
What is the InChIKey of 1-anilino-3-benzylthiourea?
The InChIKey is BXIJDLFIMVLRQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3S/c18-14(15-11-12-7-3-1-4-8-12)17-16-13-9-5-2-6-10-13/h1-10,16H,11H2,(H2,15,17,18).
What are the key properties of 1-anilino-3-benzylthiourea?
1-anilino-3-benzylthiourea has a molecular weight of 257.36 g/mol, XLogP of 2.68, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-anilino-3-benzylthiourea is sourced from PubChem (CID 2324360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).