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

C24H28ClN5OS — CID 59713682

IUPAC3-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-1-methyl-1-(1-methylpiperidin-4-yl)thiourea
SMILESCN1CCC(N(C)C(=S)NC2N=C(c3ccccc3)c3cc(Cl)ccc3N(C)C2=O)CC1
InChIInChI=1S/C24H28ClN5OS/c1-28-13-11-18(12-14-28)29(2)24(32)27-22-23(31)30(3)20-10-9-17(25)15-19(20)21(26-22)16-7-5-4-6-8-16/h4-10,15,18,22H,11-14H2,1-3H3,(H,27,32)
InChIKeyUNIGUEFZAAERSH-UHFFFAOYSA-N
MW470.04 g/mol
LogP3.38
Rot. Bonds3

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

3-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-1-methyl-1-(1-methylpiperidin-4-yl)thiourea (PubChem CID 59713682) has the molecular formula C24H28ClN5OS and a molecular weight of 470.04 g/mol. Its IUPAC name is 3-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-1-methyl-1-(1-methylpiperidin-4-yl)thiourea.

Molecular Properties

Compound Name3-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-1-methyl-1-(1-methylpiperidin-4-yl)thiourea
PubChem CID59713682
Molecular FormulaC24H28ClN5OS
Molecular Weight470.04 g/mol
Exact Mass469.17
IUPAC Name3-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-1-methyl-1-(1-methylpiperidin-4-yl)thiourea
SMILESCN1CCC(N(C)C(=S)NC2N=C(c3ccccc3)c3cc(Cl)ccc3N(C)C2=O)CC1
InChIInChI=1S/C24H28ClN5OS/c1-28-13-11-18(12-14-28)29(2)24(32)27-22-23(31)30(3)20-10-9-17(25)15-19(20)21(26-22)16-7-5-4-6-8-16/h4-10,15,18,22H,11-14H2,1-3H3,(H,27,32)
InChIKeyUNIGUEFZAAERSH-UHFFFAOYSA-N
XLogP3.38
TPSA51.18 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.04
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-1-methyl-1-(1-methylpiperidin-4-yl)thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-1-(2-chlorophenyl)-1-methylthiourea
CID 59714002
N-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(dimethylamino)pyrrolidine-1-carbothioamide
CID 59714077
3-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-1-methyl-1-(3-methylphenyl)thiourea
CID 59714496
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-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(1-methylpiperidin-3-yl)thiourea
CID 59714000
N-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-2,5-dihydropyrrole-1-carbothioamide
CID 59714336
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-(1-benzylpiperidin-4-yl)-3-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)thiourea
CID 59714024
1-(2-bromophenyl)-3-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)thiourea
CID 59714155
1-butan-2-yl-3-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)thiourea
CID 59713934
3-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-1-(1,3-dioxolan-2-yl)-1-methylthiourea
CID 142255353
1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(3-methylcyclohexyl)thiourea
CID 59714652

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-(1-methylpiperidin-4-yl)thiourea?
The IUPAC name of 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) is 3-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-1-methyl-1-(1-methylpiperidin-4-yl)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-(1-methylpiperidin-4-yl)thiourea?
The canonical SMILES for 3-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-1-methyl-1-(1-methylpiperidin-4-yl)thiourea is CN1CCC(N(C)C(=S)NC2N=C(c3ccccc3)c3cc(Cl)ccc3N(C)C2=O)CC1.
What is the InChIKey of 3-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-1-methyl-1-(1-methylpiperidin-4-yl)thiourea?
The InChIKey is UNIGUEFZAAERSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN5OS/c1-28-13-11-18(12-14-28)29(2)24(32)27-22-23(31)30(3)20-10-9-17(25)15-19(20)21(26-22)16-7-5-4-6-8-16/h4-10,15,18,22H,11-14H2,1-3H3,(H,27,32).
What are the key properties of 3-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-1-methyl-1-(1-methylpiperidin-4-yl)thiourea?
3-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-1-methyl-1-(1-methylpiperidin-4-yl)thiourea has a molecular weight of 470.04 g/mol, XLogP of 3.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 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-(1-methylpiperidin-4-yl)thiourea is sourced from PubChem (CID 59713682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).