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

C25H28Cl2N4OS — CID 59714427

IUPAC1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(1-cyclohexylethyl)thiourea
SMILESCC(NC(=S)NC1N=C(c2ccccc2Cl)c2cc(Cl)ccc2N(C)C1=O)C1CCCCC1
InChIInChI=1S/C25H28Cl2N4OS/c1-15(16-8-4-3-5-9-16)28-25(33)30-23-24(32)31(2)21-13-12-17(26)14-19(21)22(29-23)18-10-6-7-11-20(18)27/h6-7,10-16,23H,3-5,8-9H2,1-2H3,(H2,28,30,33)
InChIKeyGIICVWUWIVXVTF-UHFFFAOYSA-N
MW503.50 g/mol
LogP5.57
Rot. Bonds4

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

1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(1-cyclohexylethyl)thiourea (PubChem CID 59714427) has the molecular formula C25H28Cl2N4OS and a molecular weight of 503.50 g/mol. Its IUPAC name is 1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(1-cyclohexylethyl)thiourea.

Molecular Properties

Compound Name1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(1-cyclohexylethyl)thiourea
PubChem CID59714427
Molecular FormulaC25H28Cl2N4OS
Molecular Weight503.50 g/mol
Exact Mass502.14
IUPAC Name1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(1-cyclohexylethyl)thiourea
SMILESCC(NC(=S)NC1N=C(c2ccccc2Cl)c2cc(Cl)ccc2N(C)C1=O)C1CCCCC1
InChIInChI=1S/C25H28Cl2N4OS/c1-15(16-8-4-3-5-9-16)28-25(33)30-23-24(32)31(2)21-13-12-17(26)14-19(21)22(29-23)18-10-6-7-11-20(18)27/h6-7,10-16,23H,3-5,8-9H2,1-2H3,(H2,28,30,33)
InChIKeyGIICVWUWIVXVTF-UHFFFAOYSA-N
XLogP5.57
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.50
LogP ≤ 55.57
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-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(1-cyclohexylethyl)thiourea?
The IUPAC name of 1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(1-cyclohexylethyl)thiourea (CID 59714427) is 1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(1-cyclohexylethyl)thiourea.
What is the SMILES notation for 1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(1-cyclohexylethyl)thiourea?
The canonical SMILES for 1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(1-cyclohexylethyl)thiourea is CC(NC(=S)NC1N=C(c2ccccc2Cl)c2cc(Cl)ccc2N(C)C1=O)C1CCCCC1.
What is the InChIKey of 1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(1-cyclohexylethyl)thiourea?
The InChIKey is GIICVWUWIVXVTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28Cl2N4OS/c1-15(16-8-4-3-5-9-16)28-25(33)30-23-24(32)31(2)21-13-12-17(26)14-19(21)22(29-23)18-10-6-7-11-20(18)27/h6-7,10-16,23H,3-5,8-9H2,1-2H3,(H2,28,30,33).
What are the key properties of 1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(1-cyclohexylethyl)thiourea?
1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(1-cyclohexylethyl)thiourea has a molecular weight of 503.50 g/mol, XLogP of 5.57, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-(1-cyclohexylethyl)thiourea is sourced from PubChem (CID 59714427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).