1-amino-2-(1,1-dioxothian-4-yl)-3-phenylguanidine

C12H18N4O2S — CID 116513399

IUPAC1-amino-2-(1,1-dioxothian-4-yl)-3-phenylguanidine
SMILESNN/C(=N\C1CCS(=O)(=O)CC1)Nc1ccccc1
InChIInChI=1S/C12H18N4O2S/c13-16-12(14-10-4-2-1-3-5-10)15-11-6-8-19(17,18)9-7-11/h1-5,11H,6-9,13H2,(H2,14,15,16)
InChIKeyHPMVRWHGCJPLOK-UHFFFAOYSA-N
MW282.37 g/mol
LogP0.50
Rot. Bonds2

About 1-amino-2-(1,1-dioxothian-4-yl)-3-phenylguanidine

1-amino-2-(1,1-dioxothian-4-yl)-3-phenylguanidine (PubChem CID 116513399) has the molecular formula C12H18N4O2S and a molecular weight of 282.37 g/mol. Its IUPAC name is 1-amino-2-(1,1-dioxothian-4-yl)-3-phenylguanidine.

Molecular Properties

Compound Name1-amino-2-(1,1-dioxothian-4-yl)-3-phenylguanidine
PubChem CID116513399
Molecular FormulaC12H18N4O2S
Molecular Weight282.37 g/mol
Exact Mass282.12
IUPAC Name1-amino-2-(1,1-dioxothian-4-yl)-3-phenylguanidine
SMILESNN/C(=N\C1CCS(=O)(=O)CC1)Nc1ccccc1
InChIInChI=1S/C12H18N4O2S/c13-16-12(14-10-4-2-1-3-5-10)15-11-6-8-19(17,18)9-7-11/h1-5,11H,6-9,13H2,(H2,14,15,16)
InChIKeyHPMVRWHGCJPLOK-UHFFFAOYSA-N
XLogP0.50
TPSA96.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 50.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-amino-2-(1,1-dioxothian-4-yl)-3-phenylguanidine 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

1-amino-2-cyclopropyl-3-(3-phenoxyphenyl)guanidine
CID 116514298
3-[(N-amino-N'-cyclopropylcarbamimidoyl)amino]benzamide
CID 107811889
N-[4-[(N-amino-N'-cyclohexylcarbamimidoyl)amino]phenyl]acetamide
CID 116511348
N-[3-[(N-amino-N'-cyclopentylcarbamimidoyl)amino]phenyl]acetamide
CID 116512225
1-amino-2-cyclopentyl-3-(4-methylphenyl)guanidine
CID 116512584
1-amino-3-(4-chlorophenyl)-2-cyclopentylguanidine
CID 116512323
1-amino-2-(2,3-dimethylcyclopentyl)-3-phenylguanidine
CID 116515625
1-amino-2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-3-phenylguanidine
CID 116514258
1-amino-2-cyclopropyl-3-(4-pyrrolidin-1-ylphenyl)guanidine
CID 116514981
2-cycloheptyl-1-methylsulfonyl-3-phenylguanidine
CID 46379193
1-amino-2-cyclohexyl-3-(4-methoxyphenyl)guanidine
CID 116511370
1-amino-2-cyclopropyl-3-[4-(difluoromethylsulfanyl)phenyl]guanidine
CID 116513212

Frequently Asked Questions

What is the IUPAC name of 1-amino-2-(1,1-dioxothian-4-yl)-3-phenylguanidine?
The IUPAC name of 1-amino-2-(1,1-dioxothian-4-yl)-3-phenylguanidine (CID 116513399) is 1-amino-2-(1,1-dioxothian-4-yl)-3-phenylguanidine.
What is the SMILES notation for 1-amino-2-(1,1-dioxothian-4-yl)-3-phenylguanidine?
The canonical SMILES for 1-amino-2-(1,1-dioxothian-4-yl)-3-phenylguanidine is NN/C(=N\C1CCS(=O)(=O)CC1)Nc1ccccc1.
What is the InChIKey of 1-amino-2-(1,1-dioxothian-4-yl)-3-phenylguanidine?
The InChIKey is HPMVRWHGCJPLOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O2S/c13-16-12(14-10-4-2-1-3-5-10)15-11-6-8-19(17,18)9-7-11/h1-5,11H,6-9,13H2,(H2,14,15,16).
What are the key properties of 1-amino-2-(1,1-dioxothian-4-yl)-3-phenylguanidine?
1-amino-2-(1,1-dioxothian-4-yl)-3-phenylguanidine has a molecular weight of 282.37 g/mol, XLogP of 0.50, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-2-(1,1-dioxothian-4-yl)-3-phenylguanidine is sourced from PubChem (CID 116513399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).