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

C25H23ClN4OS — CID 59714496

IUPAC3-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-1-methyl-1-(3-methylphenyl)thiourea
SMILESCc1cccc(N(C)C(=S)NC2N=C(c3ccccc3)c3cc(Cl)ccc3N(C)C2=O)c1
InChIInChI=1S/C25H23ClN4OS/c1-16-8-7-11-19(14-16)29(2)25(32)28-23-24(31)30(3)21-13-12-18(26)15-20(21)22(27-23)17-9-5-4-6-10-17/h4-15,23H,1-3H3,(H,28,32)
InChIKeyYLWKDIQRZWKCGO-UHFFFAOYSA-N
MW463.01 g/mol
LogP4.80
Rot. Bonds3

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

3-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-1-methyl-1-(3-methylphenyl)thiourea (PubChem CID 59714496) has the molecular formula C25H23ClN4OS and a molecular weight of 463.01 g/mol. Its IUPAC name is 3-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-1-methyl-1-(3-methylphenyl)thiourea.

Molecular Properties

Compound Name3-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-1-methyl-1-(3-methylphenyl)thiourea
PubChem CID59714496
Molecular FormulaC25H23ClN4OS
Molecular Weight463.01 g/mol
Exact Mass462.13
IUPAC Name3-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-1-methyl-1-(3-methylphenyl)thiourea
SMILESCc1cccc(N(C)C(=S)NC2N=C(c3ccccc3)c3cc(Cl)ccc3N(C)C2=O)c1
InChIInChI=1S/C25H23ClN4OS/c1-16-8-7-11-19(14-16)29(2)25(32)28-23-24(31)30(3)21-13-12-18(26)15-20(21)22(27-23)17-9-5-4-6-10-17/h4-15,23H,1-3H3,(H,28,32)
InChIKeyYLWKDIQRZWKCGO-UHFFFAOYSA-N
XLogP4.80
TPSA47.94 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.01
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-1-(2-chlorophenyl)-1-methylthiourea
CID 59714002
3-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-1-methyl-1-(1-methylpiperidin-4-yl)thiourea
CID 59713682
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
N-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-2,5-dihydropyrrole-1-carbothioamide
CID 59714336
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
N-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(dimethylamino)pyrrolidine-1-carbothioamide
CID 59714077
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
N-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-4-(3,5-dichlorophenyl)piperazine-1-carbothioamide
CID 59714551
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-butan-2-yl-3-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)thiourea
CID 59713934
1-(2-bromophenyl)-3-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)thiourea
CID 59714155

Frequently Asked Questions

What is the IUPAC name of 3-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-1-methyl-1-(3-methylphenyl)thiourea?
The IUPAC name of 3-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-1-methyl-1-(3-methylphenyl)thiourea (CID 59714496) is 3-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-1-methyl-1-(3-methylphenyl)thiourea.
What is the SMILES notation for 3-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-1-methyl-1-(3-methylphenyl)thiourea?
The canonical SMILES for 3-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-1-methyl-1-(3-methylphenyl)thiourea is Cc1cccc(N(C)C(=S)NC2N=C(c3ccccc3)c3cc(Cl)ccc3N(C)C2=O)c1.
What is the InChIKey of 3-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-1-methyl-1-(3-methylphenyl)thiourea?
The InChIKey is YLWKDIQRZWKCGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN4OS/c1-16-8-7-11-19(14-16)29(2)25(32)28-23-24(31)30(3)21-13-12-18(26)15-20(21)22(27-23)17-9-5-4-6-10-17/h4-15,23H,1-3H3,(H,28,32).
What are the key properties of 3-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-1-methyl-1-(3-methylphenyl)thiourea?
3-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-1-methyl-1-(3-methylphenyl)thiourea has a molecular weight of 463.01 g/mol, XLogP of 4.80, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-1-methyl-1-(3-methylphenyl)thiourea is sourced from PubChem (CID 59714496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).