1-(4a,8a-dihydroisoquinolin-3-yl)-3-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)thiourea

C26H22ClN5OS — CID 89273005

IUPAC1-(4a,8a-dihydroisoquinolin-3-yl)-3-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)thiourea
SMILESCN1C(=O)C(NC(=S)NC2=CC3C=CC=CC3C=N2)N=C(c2ccccc2)c2cc(Cl)ccc21
InChIInChI=1S/C26H22ClN5OS/c1-32-21-12-11-19(27)14-20(21)23(16-7-3-2-4-8-16)30-24(25(32)33)31-26(34)29-22-13-17-9-5-6-10-18(17)15-28-22/h2-15,17-18,24H,1H3,(H2,29,31,34)
InChIKeyWHTWHWQYQHSMSW-UHFFFAOYSA-N
MW488.02 g/mol
LogP4.23
Rot. Bonds3

About 1-(4a,8a-dihydroisoquinolin-3-yl)-3-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)thiourea

1-(4a,8a-dihydroisoquinolin-3-yl)-3-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)thiourea (PubChem CID 89273005) has the molecular formula C26H22ClN5OS and a molecular weight of 488.02 g/mol. Its IUPAC name is 1-(4a,8a-dihydroisoquinolin-3-yl)-3-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)thiourea.

Molecular Properties

Compound Name1-(4a,8a-dihydroisoquinolin-3-yl)-3-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)thiourea
PubChem CID89273005
Molecular FormulaC26H22ClN5OS
Molecular Weight488.02 g/mol
Exact Mass487.12
IUPAC Name1-(4a,8a-dihydroisoquinolin-3-yl)-3-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)thiourea
SMILESCN1C(=O)C(NC(=S)NC2=CC3C=CC=CC3C=N2)N=C(c2ccccc2)c2cc(Cl)ccc21
InChIInChI=1S/C26H22ClN5OS/c1-32-21-12-11-19(27)14-20(21)23(16-7-3-2-4-8-16)30-24(25(32)33)31-26(34)29-22-13-17-9-5-6-10-18(17)15-28-22/h2-15,17-18,24H,1H3,(H2,29,31,34)
InChIKeyWHTWHWQYQHSMSW-UHFFFAOYSA-N
XLogP4.23
TPSA69.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.02
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2-bromophenyl)-3-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)thiourea
CID 59714155
1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(5-methyl-1H-pyrazol-3-yl)thiourea
CID 90992923
1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(4-methyl-1,3-thiazol-2-yl)thiourea
CID 59714298
1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(6-methyl-2-pyridinyl)thiourea
CID 59714193
1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(3-methyl-1,2-thiazol-5-yl)thiourea
CID 59714549
1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(2,3-dihydro-1H-inden-2-yl)thiourea
CID 59714459
1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(4-phenylphenyl)thiourea
CID 59714302
1-butan-2-yl-3-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)thiourea
CID 59713934
1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(6-propyl-2-pyridinyl)thiourea
CID 59714418
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-pentan-2-ylthiourea
CID 59713663
N-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-2,5-dihydropyrrole-1-carbothioamide
CID 59714336

Frequently Asked Questions

What is the IUPAC name of 1-(4a,8a-dihydroisoquinolin-3-yl)-3-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)thiourea?
The IUPAC name of 1-(4a,8a-dihydroisoquinolin-3-yl)-3-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)thiourea (CID 89273005) is 1-(4a,8a-dihydroisoquinolin-3-yl)-3-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)thiourea.
What is the SMILES notation for 1-(4a,8a-dihydroisoquinolin-3-yl)-3-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)thiourea?
The canonical SMILES for 1-(4a,8a-dihydroisoquinolin-3-yl)-3-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)thiourea is CN1C(=O)C(NC(=S)NC2=CC3C=CC=CC3C=N2)N=C(c2ccccc2)c2cc(Cl)ccc21.
What is the InChIKey of 1-(4a,8a-dihydroisoquinolin-3-yl)-3-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)thiourea?
The InChIKey is WHTWHWQYQHSMSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClN5OS/c1-32-21-12-11-19(27)14-20(21)23(16-7-3-2-4-8-16)30-24(25(32)33)31-26(34)29-22-13-17-9-5-6-10-18(17)15-28-22/h2-15,17-18,24H,1H3,(H2,29,31,34).
What are the key properties of 1-(4a,8a-dihydroisoquinolin-3-yl)-3-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)thiourea?
1-(4a,8a-dihydroisoquinolin-3-yl)-3-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)thiourea has a molecular weight of 488.02 g/mol, XLogP of 4.23, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4a,8a-dihydroisoquinolin-3-yl)-3-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)thiourea is sourced from PubChem (CID 89273005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).