methyl N'-[(4-methylphenyl)-phenylmethyl]carbamimidothioate;hydroiodide

C16H19IN2S — CID 21312354

IUPACmethyl N'-[(4-methylphenyl)-phenylmethyl]carbamimidothioate;hydroiodide
SMILESCS/C(N)=N\C(c1ccccc1)c1ccc(C)cc1.I
InChIInChI=1S/C16H18N2S.HI/c1-12-8-10-14(11-9-12)15(18-16(17)19-2)13-6-4-3-5-7-13;/h3-11,15H,1-2H3,(H2,17,18);1H
InChIKeyDAAPNPVPPOZUFT-UHFFFAOYSA-N
MW398.31 g/mol
LogP4.38
Rot. Bonds3

About methyl N'-[(4-methylphenyl)-phenylmethyl]carbamimidothioate;hydroiodide

methyl N'-[(4-methylphenyl)-phenylmethyl]carbamimidothioate;hydroiodide (PubChem CID 21312354) has the molecular formula C16H19IN2S and a molecular weight of 398.31 g/mol. Its IUPAC name is methyl N'-[(4-methylphenyl)-phenylmethyl]carbamimidothioate;hydroiodide.

Molecular Properties

Compound Namemethyl N'-[(4-methylphenyl)-phenylmethyl]carbamimidothioate;hydroiodide
PubChem CID21312354
Molecular FormulaC16H19IN2S
Molecular Weight398.31 g/mol
Exact Mass398.03
IUPAC Namemethyl N'-[(4-methylphenyl)-phenylmethyl]carbamimidothioate;hydroiodide
SMILESCS/C(N)=N\C(c1ccccc1)c1ccc(C)cc1.I
InChIInChI=1S/C16H18N2S.HI/c1-12-8-10-14(11-9-12)15(18-16(17)19-2)13-6-4-3-5-7-13;/h3-11,15H,1-2H3,(H2,17,18);1H
InChIKeyDAAPNPVPPOZUFT-UHFFFAOYSA-N
XLogP4.38
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.31
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze methyl N'-[(4-methylphenyl)-phenylmethyl]carbamimidothioate;hydroiodide 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

methyl N'-[(4-bromophenyl)-phenylmethyl]carbamimidothioate
CID 4694773
methyl N-(4-methylphenyl)-N'-[(1S)-1-phenylethyl]carbamimidothioate
CID 14230954
benzhydryl N'-(2,5-dimethylphenyl)carbamimidothioate
CID 8776178
benzhydryl-(4-methylphenyl)diazene
CID 91269446
[(S)-(4-methylphenyl)-phenylmethyl]azanium
CID 7127648
methyl N'-(5-methyl-2-phenoxyphenyl)carbamimidothioate;hydroiodide
CID 70527822
cumene;ethane;methane;1-methyl-4-propan-2-ylbenzene
CID 159265894
methyl N'-(4-methylphenyl)sulfonylcarbamimidothioate
CID 5368528
methyl (2R)-2-(4-methylphenyl)-2-phenylacetate
CID 54311643
N'-[(1S)-1-phenylethyl]ethanimidamide;hydrobromide
CID 25231669
2-[(4-chlorophenyl)-phenylmethyl]-1-(diaminomethylidene)guanidine;hydrochloride
CID 90034255
1-(4-methylphenyl)-N-[(1R)-1-phenylethyl]ethanimine
CID 58667257

Frequently Asked Questions

What is the IUPAC name of methyl N'-[(4-methylphenyl)-phenylmethyl]carbamimidothioate;hydroiodide?
The IUPAC name of methyl N'-[(4-methylphenyl)-phenylmethyl]carbamimidothioate;hydroiodide (CID 21312354) is methyl N'-[(4-methylphenyl)-phenylmethyl]carbamimidothioate;hydroiodide.
What is the SMILES notation for methyl N'-[(4-methylphenyl)-phenylmethyl]carbamimidothioate;hydroiodide?
The canonical SMILES for methyl N'-[(4-methylphenyl)-phenylmethyl]carbamimidothioate;hydroiodide is CS/C(N)=N\C(c1ccccc1)c1ccc(C)cc1.I.
What is the InChIKey of methyl N'-[(4-methylphenyl)-phenylmethyl]carbamimidothioate;hydroiodide?
The InChIKey is DAAPNPVPPOZUFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2S.HI/c1-12-8-10-14(11-9-12)15(18-16(17)19-2)13-6-4-3-5-7-13;/h3-11,15H,1-2H3,(H2,17,18);1H.
What are the key properties of methyl N'-[(4-methylphenyl)-phenylmethyl]carbamimidothioate;hydroiodide?
methyl N'-[(4-methylphenyl)-phenylmethyl]carbamimidothioate;hydroiodide has a molecular weight of 398.31 g/mol, XLogP of 4.38, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N'-[(4-methylphenyl)-phenylmethyl]carbamimidothioate;hydroiodide is sourced from PubChem (CID 21312354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).