benzamidothiourea

C8H9N3OS — CID 781748

IUPACbenzamidothiourea
SMILESNC(=S)NNC(=O)c1ccccc1
InChIInChI=1S/C8H9N3OS/c9-8(13)11-10-7(12)6-4-2-1-3-5-6/h1-5H,(H,10,12)(H3,9,11,13)
InChIKeyOWKWAVBMKKZMHE-UHFFFAOYSA-N
MW195.25 g/mol
LogP0.16
Rot. Bonds1

About benzamidothiourea

benzamidothiourea (PubChem CID 781748) has the molecular formula C8H9N3OS and a molecular weight of 195.25 g/mol. Its IUPAC name is benzamidothiourea.

Molecular Properties

Compound Namebenzamidothiourea
PubChem CID781748
Molecular FormulaC8H9N3OS
Molecular Weight195.25 g/mol
Exact Mass195.05
IUPAC Namebenzamidothiourea
SMILESNC(=S)NNC(=O)c1ccccc1
InChIInChI=1S/C8H9N3OS/c9-8(13)11-10-7(12)6-4-2-1-3-5-6/h1-5H,(H,10,12)(H3,9,11,13)
InChIKeyOWKWAVBMKKZMHE-UHFFFAOYSA-N
XLogP0.16
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.25
LogP ≤ 50.16
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'}

Analyze benzamidothiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(carbamothioylamino)carbamoyl]benzamide
CID 15536924
2-amino-1-benzamidoguanidine
CID 55280611
N-carbamothioylbenzamide;naphthalene
CID 20980035
2-benzamidobenzamide
CID 702115
N-[[amino-(2-benzoylhydrazinyl)methylidene]amino]benzamide
CID 154143836
N'-(2-oxo-2-phenylacetyl)benzohydrazide
CID 12792453
[(3,5-dimethylbenzoyl)amino]thiourea
CID 14091240
1-benzamido-3-tert-butylthiourea
CID 2743091
N'-oxidobenzohydrazide
CID 174971627
4-[4-(benzamidocarbamoyl)phenoxy]-N'-benzoylbenzohydrazide
CID 21231530
2-anilino-1-benzamidoguanidine
CID 154146821
[(2,6-difluorobenzoyl)amino]thiourea
CID 65217088

Frequently Asked Questions

What is the IUPAC name of benzamidothiourea?
The IUPAC name of benzamidothiourea (CID 781748) is benzamidothiourea.
What is the SMILES notation for benzamidothiourea?
The canonical SMILES for benzamidothiourea is NC(=S)NNC(=O)c1ccccc1.
What is the InChIKey of benzamidothiourea?
The InChIKey is OWKWAVBMKKZMHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3OS/c9-8(13)11-10-7(12)6-4-2-1-3-5-6/h1-5H,(H,10,12)(H3,9,11,13).
What are the key properties of benzamidothiourea?
benzamidothiourea has a molecular weight of 195.25 g/mol, XLogP of 0.16, 1 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzamidothiourea is sourced from PubChem (CID 781748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).