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

C21H22Cl2N4OS — CID 59713799

IUPAC1-butan-2-yl-3-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]thiourea
SMILESCCC(C)NC(=S)NC1N=C(c2ccccc2Cl)c2cc(Cl)ccc2N(C)C1=O
InChIInChI=1S/C21H22Cl2N4OS/c1-4-12(2)24-21(29)26-19-20(28)27(3)17-10-9-13(22)11-15(17)18(25-19)14-7-5-6-8-16(14)23/h5-12,19H,4H2,1-3H3,(H2,24,26,29)
InChIKeyZPDZNWOUPYRWPW-UHFFFAOYSA-N
MW449.41 g/mol
LogP4.40
Rot. Bonds4

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

1-butan-2-yl-3-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]thiourea (PubChem CID 59713799) has the molecular formula C21H22Cl2N4OS and a molecular weight of 449.41 g/mol. Its IUPAC name is 1-butan-2-yl-3-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]thiourea.

Molecular Properties

Compound Name1-butan-2-yl-3-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]thiourea
PubChem CID59713799
Molecular FormulaC21H22Cl2N4OS
Molecular Weight449.41 g/mol
Exact Mass448.09
IUPAC Name1-butan-2-yl-3-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]thiourea
SMILESCCC(C)NC(=S)NC1N=C(c2ccccc2Cl)c2cc(Cl)ccc2N(C)C1=O
InChIInChI=1S/C21H22Cl2N4OS/c1-4-12(2)24-21(29)26-19-20(28)27(3)17-10-9-13(22)11-15(17)18(25-19)14-7-5-6-8-16(14)23/h5-12,19H,4H2,1-3H3,(H2,24,26,29)
InChIKeyZPDZNWOUPYRWPW-UHFFFAOYSA-N
XLogP4.40
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.41
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-butan-2-yl-3-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)thiourea
CID 59713934
1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(1-cyclohexylethyl)thiourea
CID 59714427
1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-pentan-2-ylthiourea
CID 59713663
1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-cyclopropylthiourea
CID 59714293
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-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(4-phenylphenyl)thiourea
CID 59714302
1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[4-chloro-2-(dimethylamino)phenyl]thiourea
CID 10128822
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-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[(4-fluorophenyl)methyl]thiourea
CID 59713797
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-(3-phenylpropyl)thiourea
CID 59714513
1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[3-(dimethylamino)-2,2-dimethylpropyl]thiourea
CID 59713912

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-3-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]thiourea?
The IUPAC name of 1-butan-2-yl-3-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]thiourea (CID 59713799) is 1-butan-2-yl-3-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]thiourea.
What is the SMILES notation for 1-butan-2-yl-3-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]thiourea?
The canonical SMILES for 1-butan-2-yl-3-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]thiourea is CCC(C)NC(=S)NC1N=C(c2ccccc2Cl)c2cc(Cl)ccc2N(C)C1=O.
What is the InChIKey of 1-butan-2-yl-3-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]thiourea?
The InChIKey is ZPDZNWOUPYRWPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Cl2N4OS/c1-4-12(2)24-21(29)26-19-20(28)27(3)17-10-9-13(22)11-15(17)18(25-19)14-7-5-6-8-16(14)23/h5-12,19H,4H2,1-3H3,(H2,24,26,29).
What are the key properties of 1-butan-2-yl-3-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]thiourea?
1-butan-2-yl-3-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]thiourea has a molecular weight of 449.41 g/mol, XLogP of 4.40, 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-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]thiourea is sourced from PubChem (CID 59713799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).