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

C21H18ClN5OS2 — CID 59714298

IUPAC1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(4-methyl-1,3-thiazol-2-yl)thiourea
SMILESCc1csc(NC(=S)NC2N=C(c3ccccc3)c3cc(Cl)ccc3N(C)C2=O)n1
InChIInChI=1S/C21H18ClN5OS2/c1-12-11-30-21(23-12)26-20(29)25-18-19(28)27(2)16-9-8-14(22)10-15(16)17(24-18)13-6-4-3-5-7-13/h3-11,18H,1-2H3,(H2,23,25,26,29)
InChIKeyQHUWMIFOFZMXBX-UHFFFAOYSA-N
MW456.00 g/mol
LogP4.23
Rot. Bonds3

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

1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(4-methyl-1,3-thiazol-2-yl)thiourea (PubChem CID 59714298) has the molecular formula C21H18ClN5OS2 and a molecular weight of 456.00 g/mol. Its IUPAC name is 1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(4-methyl-1,3-thiazol-2-yl)thiourea.

Molecular Properties

Compound Name1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(4-methyl-1,3-thiazol-2-yl)thiourea
PubChem CID59714298
Molecular FormulaC21H18ClN5OS2
Molecular Weight456.00 g/mol
Exact Mass455.06
IUPAC Name1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(4-methyl-1,3-thiazol-2-yl)thiourea
SMILESCc1csc(NC(=S)NC2N=C(c3ccccc3)c3cc(Cl)ccc3N(C)C2=O)n1
InChIInChI=1S/C21H18ClN5OS2/c1-12-11-30-21(23-12)26-20(29)25-18-19(28)27(2)16-9-8-14(22)10-15(16)17(24-18)13-6-4-3-5-7-13/h3-11,18H,1-2H3,(H2,23,25,26,29)
InChIKeyQHUWMIFOFZMXBX-UHFFFAOYSA-N
XLogP4.23
TPSA69.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.00
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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-(4-methyl-1,3-thiazol-2-yl)thiourea?
The IUPAC name of 1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(4-methyl-1,3-thiazol-2-yl)thiourea (CID 59714298) is 1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(4-methyl-1,3-thiazol-2-yl)thiourea.
What is the SMILES notation for 1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(4-methyl-1,3-thiazol-2-yl)thiourea?
The canonical SMILES for 1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(4-methyl-1,3-thiazol-2-yl)thiourea is Cc1csc(NC(=S)NC2N=C(c3ccccc3)c3cc(Cl)ccc3N(C)C2=O)n1.
What is the InChIKey of 1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(4-methyl-1,3-thiazol-2-yl)thiourea?
The InChIKey is QHUWMIFOFZMXBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN5OS2/c1-12-11-30-21(23-12)26-20(29)25-18-19(28)27(2)16-9-8-14(22)10-15(16)17(24-18)13-6-4-3-5-7-13/h3-11,18H,1-2H3,(H2,23,25,26,29).
What are the key properties of 1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(4-methyl-1,3-thiazol-2-yl)thiourea?
1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(4-methyl-1,3-thiazol-2-yl)thiourea has a molecular weight of 456.00 g/mol, XLogP of 4.23, 3 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-(4-methyl-1,3-thiazol-2-yl)thiourea is sourced from PubChem (CID 59714298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).