2-(4-chlorobenzenecarboximidoyl)-3,3-dihydroxy-1-phenylpropane-1-thione

C16H14ClNO2S — CID 90755808

IUPAC2-(4-chlorobenzenecarboximidoyl)-3,3-dihydroxy-1-phenylpropane-1-thione
SMILES[H]/N=C(\c1ccc(Cl)cc1)C(C(=S)c1ccccc1)C(O)O
InChIInChI=1S/C16H14ClNO2S/c17-12-8-6-10(7-9-12)14(18)13(16(19)20)15(21)11-4-2-1-3-5-11/h1-9,13,16,18-20H/b18-14+
InChIKeyAAEKOUOWSLAOAM-NBVRZTHBSA-N
MW319.81 g/mol
LogP3.05
Rot. Bonds5

About 2-(4-chlorobenzenecarboximidoyl)-3,3-dihydroxy-1-phenylpropane-1-thione

2-(4-chlorobenzenecarboximidoyl)-3,3-dihydroxy-1-phenylpropane-1-thione (PubChem CID 90755808) has the molecular formula C16H14ClNO2S and a molecular weight of 319.81 g/mol. Its IUPAC name is 2-(4-chlorobenzenecarboximidoyl)-3,3-dihydroxy-1-phenylpropane-1-thione.

Molecular Properties

Compound Name2-(4-chlorobenzenecarboximidoyl)-3,3-dihydroxy-1-phenylpropane-1-thione
PubChem CID90755808
Molecular FormulaC16H14ClNO2S
Molecular Weight319.81 g/mol
Exact Mass319.04
IUPAC Name2-(4-chlorobenzenecarboximidoyl)-3,3-dihydroxy-1-phenylpropane-1-thione
SMILES[H]/N=C(\c1ccc(Cl)cc1)C(C(=S)c1ccccc1)C(O)O
InChIInChI=1S/C16H14ClNO2S/c17-12-8-6-10(7-9-12)14(18)13(16(19)20)15(21)11-4-2-1-3-5-11/h1-9,13,16,18-20H/b18-14+
InChIKeyAAEKOUOWSLAOAM-NBVRZTHBSA-N
XLogP3.05
TPSA64.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.81
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(4-chlorophenyl)-2-phenylbutan-1-imine
CID 143568831
3-(4-chlorophenyl)-3-imino-2-phenylpropan-1-amine
CID 123849493
N-[1-(4-chlorophenyl)ethyl]-N-methylbenzenecarboximidamide
CID 63181437
1-(4-chlorophenyl)-1-phenylguanidine
CID 138104266
2-(4-chlorophenyl)-2-iminoethanethioamide
CID 142642953
2-methyl-1-phenylbutan-1-imine
CID 12072867
2-(benzenecarboximidoyl)-4-chloro-N,N-dimethylaniline
CID 142255330
(4-chlorophenyl)-phenylmethanone dichloride
CID 22505815
1,4-dichlorobenzene;phthalic acid
CID 146444395
3-(benzenecarboximidoyl)-2,7,8-trimethylnonan-4-one
CID 174886504
(4-chlorophenyl)-phenylselanylmethanethione
CID 14249100
1-(4-chlorophenyl)-2-phenylethanethione
CID 87616376

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorobenzenecarboximidoyl)-3,3-dihydroxy-1-phenylpropane-1-thione?
The IUPAC name of 2-(4-chlorobenzenecarboximidoyl)-3,3-dihydroxy-1-phenylpropane-1-thione (CID 90755808) is 2-(4-chlorobenzenecarboximidoyl)-3,3-dihydroxy-1-phenylpropane-1-thione.
What is the SMILES notation for 2-(4-chlorobenzenecarboximidoyl)-3,3-dihydroxy-1-phenylpropane-1-thione?
The canonical SMILES for 2-(4-chlorobenzenecarboximidoyl)-3,3-dihydroxy-1-phenylpropane-1-thione is [H]/N=C(\c1ccc(Cl)cc1)C(C(=S)c1ccccc1)C(O)O.
What is the InChIKey of 2-(4-chlorobenzenecarboximidoyl)-3,3-dihydroxy-1-phenylpropane-1-thione?
The InChIKey is AAEKOUOWSLAOAM-NBVRZTHBSA-N. The full InChI is InChI=1S/C16H14ClNO2S/c17-12-8-6-10(7-9-12)14(18)13(16(19)20)15(21)11-4-2-1-3-5-11/h1-9,13,16,18-20H/b18-14+.
What are the key properties of 2-(4-chlorobenzenecarboximidoyl)-3,3-dihydroxy-1-phenylpropane-1-thione?
2-(4-chlorobenzenecarboximidoyl)-3,3-dihydroxy-1-phenylpropane-1-thione has a molecular weight of 319.81 g/mol, XLogP of 3.05, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorobenzenecarboximidoyl)-3,3-dihydroxy-1-phenylpropane-1-thione is sourced from PubChem (CID 90755808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).