anilinothiourea

C7H9N3S — CID 2781094

IUPACanilinothiourea
SMILESNC(=S)NNc1ccccc1
InChIInChI=1S/C7H9N3S/c8-7(11)10-9-6-4-2-1-3-5-6/h1-5,9H,(H3,8,10,11)
InChIKeyJDXKTOBMLZLCSB-UHFFFAOYSA-N
MW167.24 g/mol
LogP0.85
Rot. Bonds2

About anilinothiourea

anilinothiourea (PubChem CID 2781094) has the molecular formula C7H9N3S and a molecular weight of 167.24 g/mol. Its IUPAC name is anilinothiourea.

Molecular Properties

Compound Nameanilinothiourea
PubChem CID2781094
Molecular FormulaC7H9N3S
Molecular Weight167.24 g/mol
Exact Mass167.05
IUPAC Nameanilinothiourea
SMILESNC(=S)NNc1ccccc1
InChIInChI=1S/C7H9N3S/c8-7(11)10-9-6-4-2-1-3-5-6/h1-5,9H,(H3,8,10,11)
InChIKeyJDXKTOBMLZLCSB-UHFFFAOYSA-N
XLogP0.85
TPSA50.08 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
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': '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 anilinothiourea?
The IUPAC name of anilinothiourea (CID 2781094) is anilinothiourea.
What is the SMILES notation for anilinothiourea?
The canonical SMILES for anilinothiourea is NC(=S)NNc1ccccc1.
What is the InChIKey of anilinothiourea?
The InChIKey is JDXKTOBMLZLCSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3S/c8-7(11)10-9-6-4-2-1-3-5-6/h1-5,9H,(H3,8,10,11).
What are the key properties of anilinothiourea?
anilinothiourea has a molecular weight of 167.24 g/mol, XLogP of 0.85, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for anilinothiourea is sourced from PubChem (CID 2781094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).