1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-4-ium-3-yl)-3-[2-(4-hydroxyphenyl)ethyl]thiourea

C25H24ClN4O2S+ — CID 142255240

IUPAC1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-4-ium-3-yl)-3-[2-(4-hydroxyphenyl)ethyl]thiourea
SMILESCN1C(=O)C(NC(=S)NCCc2ccc(O)cc2)[NH+]=C(c2ccccc2)c2cc(Cl)ccc21
InChIInChI=1S/C25H23ClN4O2S/c1-30-21-12-9-18(26)15-20(21)22(17-5-3-2-4-6-17)28-23(24(30)32)29-25(33)27-14-13-16-7-10-19(31)11-8-16/h2-12,15,23,31H,13-14H2,1H3,(H2,27,29,33)/p+1
InChIKeyVZJKIJDFNOPKKL-UHFFFAOYSA-O
MW480.01 g/mol
LogP1.97
Rot. Bonds5

About 1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-4-ium-3-yl)-3-[2-(4-hydroxyphenyl)ethyl]thiourea

1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-4-ium-3-yl)-3-[2-(4-hydroxyphenyl)ethyl]thiourea (PubChem CID 142255240) has the molecular formula C25H24ClN4O2S+ and a molecular weight of 480.01 g/mol. Its IUPAC name is 1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-4-ium-3-yl)-3-[2-(4-hydroxyphenyl)ethyl]thiourea.

Molecular Properties

Compound Name1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-4-ium-3-yl)-3-[2-(4-hydroxyphenyl)ethyl]thiourea
PubChem CID142255240
Molecular FormulaC25H24ClN4O2S+
Molecular Weight480.01 g/mol
Exact Mass479.13
IUPAC Name1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-4-ium-3-yl)-3-[2-(4-hydroxyphenyl)ethyl]thiourea
SMILESCN1C(=O)C(NC(=S)NCCc2ccc(O)cc2)[NH+]=C(c2ccccc2)c2cc(Cl)ccc21
InChIInChI=1S/C25H23ClN4O2S/c1-30-21-12-9-18(26)15-20(21)22(17-5-3-2-4-6-17)28-23(24(30)32)29-25(33)27-14-13-16-7-10-19(31)11-8-16/h2-12,15,23,31H,13-14H2,1H3,(H2,27,29,33)/p+1
InChIKeyVZJKIJDFNOPKKL-UHFFFAOYSA-O
XLogP1.97
TPSA78.57 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.01
LogP ≤ 51.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(2-phenylethyl)urea
CID 59714543
1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[2-(2-chlorophenyl)ethyl]thiourea
CID 59714358
1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(3-phenylpropyl)thiourea
CID 59714513
ethyl 3-[(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)carbamothioylamino]propanoate
CID 59713882
1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[2-(2-methylphenyl)ethyl]thiourea
CID 59713567
1-(3-amino-2,2-dimethylpropyl)-3-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)thiourea
CID 59713989
1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-[2-(2,4-dimethylanilino)ethyl]thiourea
CID 142255339
1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(3-morpholin-4-ylpropyl)thiourea
CID 59714465
1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[2-(2-methoxyphenyl)ethyl]thiourea
CID 59714391
1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(6-propyl-2-pyridinyl)thiourea
CID 59714418
1-butan-2-yl-3-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)thiourea
CID 59713934
(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl) 3-phenylpropanoate
CID 14643241

Frequently Asked Questions

What is the IUPAC name of 1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-4-ium-3-yl)-3-[2-(4-hydroxyphenyl)ethyl]thiourea?
The IUPAC name of 1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-4-ium-3-yl)-3-[2-(4-hydroxyphenyl)ethyl]thiourea (CID 142255240) is 1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-4-ium-3-yl)-3-[2-(4-hydroxyphenyl)ethyl]thiourea.
What is the SMILES notation for 1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-4-ium-3-yl)-3-[2-(4-hydroxyphenyl)ethyl]thiourea?
The canonical SMILES for 1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-4-ium-3-yl)-3-[2-(4-hydroxyphenyl)ethyl]thiourea is CN1C(=O)C(NC(=S)NCCc2ccc(O)cc2)[NH+]=C(c2ccccc2)c2cc(Cl)ccc21.
What is the InChIKey of 1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-4-ium-3-yl)-3-[2-(4-hydroxyphenyl)ethyl]thiourea?
The InChIKey is VZJKIJDFNOPKKL-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H23ClN4O2S/c1-30-21-12-9-18(26)15-20(21)22(17-5-3-2-4-6-17)28-23(24(30)32)29-25(33)27-14-13-16-7-10-19(31)11-8-16/h2-12,15,23,31H,13-14H2,1H3,(H2,27,29,33)/p+1.
What are the key properties of 1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-4-ium-3-yl)-3-[2-(4-hydroxyphenyl)ethyl]thiourea?
1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-4-ium-3-yl)-3-[2-(4-hydroxyphenyl)ethyl]thiourea has a molecular weight of 480.01 g/mol, XLogP of 1.97, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-4-ium-3-yl)-3-[2-(4-hydroxyphenyl)ethyl]thiourea is sourced from PubChem (CID 142255240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).