3-(1-aminoethylideneamino)-N-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)pyrrolidine-1-carbothioamide

C23H25ClN6OS — CID 59713587

IUPAC3-(1-aminoethylideneamino)-N-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)pyrrolidine-1-carbothioamide
SMILESC/C(N)=N\C1CCN(C(=S)NC2N=C(c3ccccc3)c3cc(Cl)ccc3N(C)C2=O)C1
InChIInChI=1S/C23H25ClN6OS/c1-14(25)26-17-10-11-30(13-17)23(32)28-21-22(31)29(2)19-9-8-16(24)12-18(19)20(27-21)15-6-4-3-5-7-15/h3-9,12,17,21H,10-11,13H2,1-2H3,(H2,25,26)(H,28,32)
InChIKeyXIZSTJCHJZTKRT-UHFFFAOYSA-N
MW469.01 g/mol
LogP2.81
Rot. Bonds3

About 3-(1-aminoethylideneamino)-N-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)pyrrolidine-1-carbothioamide

3-(1-aminoethylideneamino)-N-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)pyrrolidine-1-carbothioamide (PubChem CID 59713587) has the molecular formula C23H25ClN6OS and a molecular weight of 469.01 g/mol. Its IUPAC name is 3-(1-aminoethylideneamino)-N-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)pyrrolidine-1-carbothioamide.

Molecular Properties

Compound Name3-(1-aminoethylideneamino)-N-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)pyrrolidine-1-carbothioamide
PubChem CID59713587
Molecular FormulaC23H25ClN6OS
Molecular Weight469.01 g/mol
Exact Mass468.15
IUPAC Name3-(1-aminoethylideneamino)-N-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)pyrrolidine-1-carbothioamide
SMILESC/C(N)=N\C1CCN(C(=S)NC2N=C(c3ccccc3)c3cc(Cl)ccc3N(C)C2=O)C1
InChIInChI=1S/C23H25ClN6OS/c1-14(25)26-17-10-11-30(13-17)23(32)28-21-22(31)29(2)19-9-8-16(24)12-18(19)20(27-21)15-6-4-3-5-7-15/h3-9,12,17,21H,10-11,13H2,1-2H3,(H2,25,26)(H,28,32)
InChIKeyXIZSTJCHJZTKRT-UHFFFAOYSA-N
XLogP2.81
TPSA86.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.01
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 3-(1-aminoethylideneamino)-N-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)pyrrolidine-1-carbothioamide 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

N-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(dimethylamino)pyrrolidine-1-carbothioamide
CID 59714077
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
N-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-1,4-dioxa-8-azaspiro[4.5]decane-8-carbothioamide
CID 142254886
1-[4-(1-aminoethylidene)cyclohexyl]-3-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)thiourea
CID 91267476
N-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-4-methylpiperidine-1-carbothioamide
CID 59713931
ethyl 1-[[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]carbamothioyl]piperidine-4-carboxylate
CID 59713733
1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(1-methylpiperidin-3-yl)thiourea
CID 59714000
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-(2,3-dihydro-1H-inden-2-yl)thiourea
CID 59714459
1-(1-benzylpiperidin-4-yl)-3-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)thiourea
CID 59714024
tert-butyl 4-[(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)carbamothioyl]-2-(2-methoxy-2-oxoethyl)piperazine-1-carboxylate
CID 59714404

Frequently Asked Questions

What is the IUPAC name of 3-(1-aminoethylideneamino)-N-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)pyrrolidine-1-carbothioamide?
The IUPAC name of 3-(1-aminoethylideneamino)-N-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)pyrrolidine-1-carbothioamide (CID 59713587) is 3-(1-aminoethylideneamino)-N-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)pyrrolidine-1-carbothioamide.
What is the SMILES notation for 3-(1-aminoethylideneamino)-N-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)pyrrolidine-1-carbothioamide?
The canonical SMILES for 3-(1-aminoethylideneamino)-N-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)pyrrolidine-1-carbothioamide is C/C(N)=N\C1CCN(C(=S)NC2N=C(c3ccccc3)c3cc(Cl)ccc3N(C)C2=O)C1.
What is the InChIKey of 3-(1-aminoethylideneamino)-N-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)pyrrolidine-1-carbothioamide?
The InChIKey is XIZSTJCHJZTKRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN6OS/c1-14(25)26-17-10-11-30(13-17)23(32)28-21-22(31)29(2)19-9-8-16(24)12-18(19)20(27-21)15-6-4-3-5-7-15/h3-9,12,17,21H,10-11,13H2,1-2H3,(H2,25,26)(H,28,32).
What are the key properties of 3-(1-aminoethylideneamino)-N-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)pyrrolidine-1-carbothioamide?
3-(1-aminoethylideneamino)-N-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)pyrrolidine-1-carbothioamide has a molecular weight of 469.01 g/mol, XLogP of 2.81, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-aminoethylideneamino)-N-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)pyrrolidine-1-carbothioamide is sourced from PubChem (CID 59713587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).