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

C24H28ClN5O2S — CID 59714465

IUPAC1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(3-morpholin-4-ylpropyl)thiourea
SMILESCN1C(=O)C(NC(=S)NCCCN2CCOCC2)N=C(c2ccccc2)c2cc(Cl)ccc21
InChIInChI=1S/C24H28ClN5O2S/c1-29-20-9-8-18(25)16-19(20)21(17-6-3-2-4-7-17)27-22(23(29)31)28-24(33)26-10-5-11-30-12-14-32-15-13-30/h2-4,6-9,16,22H,5,10-15H2,1H3,(H2,26,28,33)
InChIKeyLXBUAXQIHIFGFC-UHFFFAOYSA-N
MW486.04 g/mol
LogP2.67
Rot. Bonds6

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

1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(3-morpholin-4-ylpropyl)thiourea (PubChem CID 59714465) has the molecular formula C24H28ClN5O2S and a molecular weight of 486.04 g/mol. Its IUPAC name is 1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(3-morpholin-4-ylpropyl)thiourea.

Molecular Properties

Compound Name1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(3-morpholin-4-ylpropyl)thiourea
PubChem CID59714465
Molecular FormulaC24H28ClN5O2S
Molecular Weight486.04 g/mol
Exact Mass485.17
IUPAC Name1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(3-morpholin-4-ylpropyl)thiourea
SMILESCN1C(=O)C(NC(=S)NCCCN2CCOCC2)N=C(c2ccccc2)c2cc(Cl)ccc21
InChIInChI=1S/C24H28ClN5O2S/c1-29-20-9-8-18(25)16-19(20)21(17-6-3-2-4-7-17)27-22(23(29)31)28-24(33)26-10-5-11-30-12-14-32-15-13-30/h2-4,6-9,16,22H,5,10-15H2,1H3,(H2,26,28,33)
InChIKeyLXBUAXQIHIFGFC-UHFFFAOYSA-N
XLogP2.67
TPSA69.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.04
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(3-amino-2,2-dimethylpropyl)-3-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)thiourea
CID 59713989
ethyl 3-[(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)carbamothioylamino]propanoate
CID 59713882
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-(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-(3-phenylpropyl)thiourea
CID 59714513
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-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
1-[4-(1-aminoethylidene)cyclohexyl]-3-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)thiourea
CID 91267476
1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(2-phenylethyl)urea
CID 59714543
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-(6-propyl-2-pyridinyl)thiourea
CID 59714418

Frequently Asked Questions

What is the IUPAC name of 1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(3-morpholin-4-ylpropyl)thiourea?
The IUPAC name of 1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(3-morpholin-4-ylpropyl)thiourea (CID 59714465) is 1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(3-morpholin-4-ylpropyl)thiourea.
What is the SMILES notation for 1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(3-morpholin-4-ylpropyl)thiourea?
The canonical SMILES for 1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(3-morpholin-4-ylpropyl)thiourea is CN1C(=O)C(NC(=S)NCCCN2CCOCC2)N=C(c2ccccc2)c2cc(Cl)ccc21.
What is the InChIKey of 1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(3-morpholin-4-ylpropyl)thiourea?
The InChIKey is LXBUAXQIHIFGFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN5O2S/c1-29-20-9-8-18(25)16-19(20)21(17-6-3-2-4-7-17)27-22(23(29)31)28-24(33)26-10-5-11-30-12-14-32-15-13-30/h2-4,6-9,16,22H,5,10-15H2,1H3,(H2,26,28,33).
What are the key properties of 1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(3-morpholin-4-ylpropyl)thiourea?
1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(3-morpholin-4-ylpropyl)thiourea has a molecular weight of 486.04 g/mol, XLogP of 2.67, 6 rotatable bonds, 2 hydrogen bond donors, and 5 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-3-yl)-3-(3-morpholin-4-ylpropyl)thiourea is sourced from PubChem (CID 59714465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).