S-phenyl 4-[(1-amino-2-iminoethyl)amino]benzenecarbothioate

C15H15N3OS — CID 21151468

IUPACS-phenyl 4-[(1-amino-2-iminoethyl)amino]benzenecarbothioate
SMILES[H]/N=C/C(N)Nc1ccc(C(=O)Sc2ccccc2)cc1
InChIInChI=1S/C15H15N3OS/c16-10-14(17)18-12-8-6-11(7-9-12)15(19)20-13-4-2-1-3-5-13/h1-10,14,16,18H,17H2/b16-10+
InChIKeyYVAZOOJAHWPETB-MHWRWJLKSA-N
MW285.37 g/mol
LogP2.97
Rot. Bonds5

About S-phenyl 4-[(1-amino-2-iminoethyl)amino]benzenecarbothioate

S-phenyl 4-[(1-amino-2-iminoethyl)amino]benzenecarbothioate (PubChem CID 21151468) has the molecular formula C15H15N3OS and a molecular weight of 285.37 g/mol. Its IUPAC name is S-phenyl 4-[(1-amino-2-iminoethyl)amino]benzenecarbothioate.

Molecular Properties

Compound NameS-phenyl 4-[(1-amino-2-iminoethyl)amino]benzenecarbothioate
PubChem CID21151468
Molecular FormulaC15H15N3OS
Molecular Weight285.37 g/mol
Exact Mass285.09
IUPAC NameS-phenyl 4-[(1-amino-2-iminoethyl)amino]benzenecarbothioate
SMILES[H]/N=C/C(N)Nc1ccc(C(=O)Sc2ccccc2)cc1
InChIInChI=1S/C15H15N3OS/c16-10-14(17)18-12-8-6-11(7-9-12)15(19)20-13-4-2-1-3-5-13/h1-10,14,16,18H,17H2/b16-10+
InChIKeyYVAZOOJAHWPETB-MHWRWJLKSA-N
XLogP2.97
TPSA78.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

1-S,4-S-diphenyl benzene-1,4-dicarbothioate
CID 15851968
S-phenyl 4-[2-(4-phenylsulfanylcarbonylphenyl)ethyl]benzenecarbothioate
CID 143295331
S-[4-(4-benzoylsulfanylphenyl)sulfanylphenyl] benzenecarbothioate
CID 569413
S-[4-(4-fluoroanilino)-3-methanimidoylphenyl] benzenecarbothioate
CID 89268827
S-phenyl 4-propylbenzenecarbothioate
CID 139896746
1-anilino-3-imino-2-methylpropan-1-ol
CID 163682971
S-(4-hydroxyphenyl) 4-hydroxybenzenecarbothioate
CID 59592619
phenyl 3-oxo-3-phenylpropanimidothioate
CID 58608674
2-methanimidoyl-3-oxo-3-phenylpropanoic acid
CID 54510773
(2R)-3-imino-2-methyl-1-phenylpropan-1-one
CID 7157390
1-S,4-S-diphenyl (Z)-but-2-enebis(thioate)
CID 6435287
S-amino benzenecarbothioate
CID 569822

Frequently Asked Questions

What is the IUPAC name of S-phenyl 4-[(1-amino-2-iminoethyl)amino]benzenecarbothioate?
The IUPAC name of S-phenyl 4-[(1-amino-2-iminoethyl)amino]benzenecarbothioate (CID 21151468) is S-phenyl 4-[(1-amino-2-iminoethyl)amino]benzenecarbothioate.
What is the SMILES notation for S-phenyl 4-[(1-amino-2-iminoethyl)amino]benzenecarbothioate?
The canonical SMILES for S-phenyl 4-[(1-amino-2-iminoethyl)amino]benzenecarbothioate is [H]/N=C/C(N)Nc1ccc(C(=O)Sc2ccccc2)cc1.
What is the InChIKey of S-phenyl 4-[(1-amino-2-iminoethyl)amino]benzenecarbothioate?
The InChIKey is YVAZOOJAHWPETB-MHWRWJLKSA-N. The full InChI is InChI=1S/C15H15N3OS/c16-10-14(17)18-12-8-6-11(7-9-12)15(19)20-13-4-2-1-3-5-13/h1-10,14,16,18H,17H2/b16-10+.
What are the key properties of S-phenyl 4-[(1-amino-2-iminoethyl)amino]benzenecarbothioate?
S-phenyl 4-[(1-amino-2-iminoethyl)amino]benzenecarbothioate has a molecular weight of 285.37 g/mol, XLogP of 2.97, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-phenyl 4-[(1-amino-2-iminoethyl)amino]benzenecarbothioate is sourced from PubChem (CID 21151468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).