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

C21H23ClN4OS — CID 59713934

IUPAC1-butan-2-yl-3-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)thiourea
SMILESCCC(C)NC(=S)NC1N=C(c2ccccc2)c2cc(Cl)ccc2N(C)C1=O
InChIInChI=1S/C21H23ClN4OS/c1-4-13(2)23-21(28)25-19-20(27)26(3)17-11-10-15(22)12-16(17)18(24-19)14-8-6-5-7-9-14/h5-13,19H,4H2,1-3H3,(H2,23,25,28)
InChIKeyMWGFPLAUEUAYMZ-UHFFFAOYSA-N
MW414.96 g/mol
LogP3.74
Rot. Bonds4

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

1-butan-2-yl-3-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)thiourea (PubChem CID 59713934) has the molecular formula C21H23ClN4OS and a molecular weight of 414.96 g/mol. Its IUPAC name is 1-butan-2-yl-3-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)thiourea.

Molecular Properties

Compound Name1-butan-2-yl-3-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)thiourea
PubChem CID59713934
Molecular FormulaC21H23ClN4OS
Molecular Weight414.96 g/mol
Exact Mass414.13
IUPAC Name1-butan-2-yl-3-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)thiourea
SMILESCCC(C)NC(=S)NC1N=C(c2ccccc2)c2cc(Cl)ccc2N(C)C1=O
InChIInChI=1S/C21H23ClN4OS/c1-4-13(2)23-21(28)25-19-20(27)26(3)17-11-10-15(22)12-16(17)18(24-19)14-8-6-5-7-9-14/h5-13,19H,4H2,1-3H3,(H2,23,25,28)
InChIKeyMWGFPLAUEUAYMZ-UHFFFAOYSA-N
XLogP3.74
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.96
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-butan-2-yl-3-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)thiourea?
The IUPAC name of 1-butan-2-yl-3-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)thiourea (CID 59713934) is 1-butan-2-yl-3-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)thiourea.
What is the SMILES notation for 1-butan-2-yl-3-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)thiourea?
The canonical SMILES for 1-butan-2-yl-3-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)thiourea is CCC(C)NC(=S)NC1N=C(c2ccccc2)c2cc(Cl)ccc2N(C)C1=O.
What is the InChIKey of 1-butan-2-yl-3-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)thiourea?
The InChIKey is MWGFPLAUEUAYMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4OS/c1-4-13(2)23-21(28)25-19-20(27)26(3)17-11-10-15(22)12-16(17)18(24-19)14-8-6-5-7-9-14/h5-13,19H,4H2,1-3H3,(H2,23,25,28).
What are the key properties of 1-butan-2-yl-3-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)thiourea?
1-butan-2-yl-3-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)thiourea has a molecular weight of 414.96 g/mol, XLogP of 3.74, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-3-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)thiourea is sourced from PubChem (CID 59713934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).