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

C22H23ClN4O2S — CID 59714318

IUPAC1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(oxolan-2-ylmethyl)thiourea
SMILESCN1C(=O)C(NC(=S)NCC2CCCO2)N=C(c2ccccc2)c2cc(Cl)ccc21
InChIInChI=1S/C22H23ClN4O2S/c1-27-18-10-9-15(23)12-17(18)19(14-6-3-2-4-7-14)25-20(21(27)28)26-22(30)24-13-16-8-5-11-29-16/h2-4,6-7,9-10,12,16,20H,5,8,11,13H2,1H3,(H2,24,26,30)
InChIKeyIWDPBPSWEPSSJM-UHFFFAOYSA-N
MW442.97 g/mol
LogP3.12
Rot. Bonds4

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

1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(oxolan-2-ylmethyl)thiourea (PubChem CID 59714318) has the molecular formula C22H23ClN4O2S and a molecular weight of 442.97 g/mol. Its IUPAC name is 1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(oxolan-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(oxolan-2-ylmethyl)thiourea
PubChem CID59714318
Molecular FormulaC22H23ClN4O2S
Molecular Weight442.97 g/mol
Exact Mass442.12
IUPAC Name1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(oxolan-2-ylmethyl)thiourea
SMILESCN1C(=O)C(NC(=S)NCC2CCCO2)N=C(c2ccccc2)c2cc(Cl)ccc21
InChIInChI=1S/C22H23ClN4O2S/c1-27-18-10-9-15(23)12-17(18)19(14-6-3-2-4-7-14)25-20(21(27)28)26-22(30)24-13-16-8-5-11-29-16/h2-4,6-7,9-10,12,16,20H,5,8,11,13H2,1H3,(H2,24,26,30)
InChIKeyIWDPBPSWEPSSJM-UHFFFAOYSA-N
XLogP3.12
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.97
LogP ≤ 53.12
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-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)thiourea
CID 59713987
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-(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-[2-(2,4-dimethylanilino)ethyl]thiourea
CID 142255339
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-(6-methyl-2-pyridinyl)thiourea
CID 59714193
1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(6-propyl-2-pyridinyl)thiourea
CID 59714418
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-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-methylphenyl)ethyl]thiourea
CID 59713567
1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]thiourea
CID 59713696
1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(9H-fluoren-9-yl)urea
CID 59714248

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-(oxolan-2-ylmethyl)thiourea?
The IUPAC name of 1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(oxolan-2-ylmethyl)thiourea (CID 59714318) is 1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(oxolan-2-ylmethyl)thiourea.
What is the SMILES notation for 1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(oxolan-2-ylmethyl)thiourea?
The canonical SMILES for 1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(oxolan-2-ylmethyl)thiourea is CN1C(=O)C(NC(=S)NCC2CCCO2)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-(oxolan-2-ylmethyl)thiourea?
The InChIKey is IWDPBPSWEPSSJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O2S/c1-27-18-10-9-15(23)12-17(18)19(14-6-3-2-4-7-14)25-20(21(27)28)26-22(30)24-13-16-8-5-11-29-16/h2-4,6-7,9-10,12,16,20H,5,8,11,13H2,1H3,(H2,24,26,30).
What are the key properties of 1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(oxolan-2-ylmethyl)thiourea?
1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(oxolan-2-ylmethyl)thiourea has a molecular weight of 442.97 g/mol, XLogP of 3.12, 4 rotatable bonds, 2 hydrogen bond donors, and 4 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-(oxolan-2-ylmethyl)thiourea is sourced from PubChem (CID 59714318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).