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

C20H18Cl2N4OS — CID 59714293

IUPAC1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-cyclopropylthiourea
SMILESCN1C(=O)C(NC(=S)NC2CC2)N=C(c2ccccc2Cl)c2cc(Cl)ccc21
InChIInChI=1S/C20H18Cl2N4OS/c1-26-16-9-6-11(21)10-14(16)17(13-4-2-3-5-15(13)22)24-18(19(26)27)25-20(28)23-12-7-8-12/h2-6,9-10,12,18H,7-8H2,1H3,(H2,23,25,28)
InChIKeyGMYAYVFRPBNZRQ-UHFFFAOYSA-N
MW433.36 g/mol
LogP3.76
Rot. Bonds3

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

1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-cyclopropylthiourea (PubChem CID 59714293) has the molecular formula C20H18Cl2N4OS and a molecular weight of 433.36 g/mol. Its IUPAC name is 1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-cyclopropylthiourea.

Molecular Properties

Compound Name1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-cyclopropylthiourea
PubChem CID59714293
Molecular FormulaC20H18Cl2N4OS
Molecular Weight433.36 g/mol
Exact Mass432.06
IUPAC Name1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-cyclopropylthiourea
SMILESCN1C(=O)C(NC(=S)NC2CC2)N=C(c2ccccc2Cl)c2cc(Cl)ccc21
InChIInChI=1S/C20H18Cl2N4OS/c1-26-16-9-6-11(21)10-14(16)17(13-4-2-3-5-15(13)22)24-18(19(26)27)25-20(28)23-12-7-8-12/h2-6,9-10,12,18H,7-8H2,1H3,(H2,23,25,28)
InChIKeyGMYAYVFRPBNZRQ-UHFFFAOYSA-N
XLogP3.76
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.36
LogP ≤ 53.76
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-cyclopropylthiourea?
The IUPAC name of 1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-cyclopropylthiourea (CID 59714293) is 1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-cyclopropylthiourea.
What is the SMILES notation for 1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-cyclopropylthiourea?
The canonical SMILES for 1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-cyclopropylthiourea is CN1C(=O)C(NC(=S)NC2CC2)N=C(c2ccccc2Cl)c2cc(Cl)ccc21.
What is the InChIKey of 1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-cyclopropylthiourea?
The InChIKey is GMYAYVFRPBNZRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl2N4OS/c1-26-16-9-6-11(21)10-14(16)17(13-4-2-3-5-15(13)22)24-18(19(26)27)25-20(28)23-12-7-8-12/h2-6,9-10,12,18H,7-8H2,1H3,(H2,23,25,28).
What are the key properties of 1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-cyclopropylthiourea?
1-[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-cyclopropylthiourea has a molecular weight of 433.36 g/mol, XLogP of 3.76, 3 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-cyclopropylthiourea is sourced from PubChem (CID 59714293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).