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

C22H25ClN4OS — CID 59713663

IUPAC1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-pentan-2-ylthiourea
SMILESCCCC(C)NC(=S)NC1N=C(c2ccccc2)c2cc(Cl)ccc2N(C)C1=O
InChIInChI=1S/C22H25ClN4OS/c1-4-8-14(2)24-22(29)26-20-21(28)27(3)18-12-11-16(23)13-17(18)19(25-20)15-9-6-5-7-10-15/h5-7,9-14,20H,4,8H2,1-3H3,(H2,24,26,29)
InChIKeyPFKWCLFUIGCACC-UHFFFAOYSA-N
MW428.99 g/mol
LogP4.13
Rot. Bonds5

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

1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-pentan-2-ylthiourea (PubChem CID 59713663) has the molecular formula C22H25ClN4OS and a molecular weight of 428.99 g/mol. Its IUPAC name is 1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-pentan-2-ylthiourea.

Molecular Properties

Compound Name1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-pentan-2-ylthiourea
PubChem CID59713663
Molecular FormulaC22H25ClN4OS
Molecular Weight428.99 g/mol
Exact Mass428.14
IUPAC Name1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-pentan-2-ylthiourea
SMILESCCCC(C)NC(=S)NC1N=C(c2ccccc2)c2cc(Cl)ccc2N(C)C1=O
InChIInChI=1S/C22H25ClN4OS/c1-4-8-14(2)24-22(29)26-20-21(28)27(3)18-12-11-16(23)13-17(18)19(25-20)15-9-6-5-7-10-15/h5-7,9-14,20H,4,8H2,1-3H3,(H2,24,26,29)
InChIKeyPFKWCLFUIGCACC-UHFFFAOYSA-N
XLogP4.13
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.99
LogP ≤ 54.13
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-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-pentan-2-ylthiourea?
The IUPAC name of 1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-pentan-2-ylthiourea (CID 59713663) is 1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-pentan-2-ylthiourea.
What is the SMILES notation for 1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-pentan-2-ylthiourea?
The canonical SMILES for 1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-pentan-2-ylthiourea is CCCC(C)NC(=S)NC1N=C(c2ccccc2)c2cc(Cl)ccc2N(C)C1=O.
What is the InChIKey of 1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-pentan-2-ylthiourea?
The InChIKey is PFKWCLFUIGCACC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN4OS/c1-4-8-14(2)24-22(29)26-20-21(28)27(3)18-12-11-16(23)13-17(18)19(25-20)15-9-6-5-7-10-15/h5-7,9-14,20H,4,8H2,1-3H3,(H2,24,26,29).
What are the key properties of 1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-pentan-2-ylthiourea?
1-(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-pentan-2-ylthiourea has a molecular weight of 428.99 g/mol, XLogP of 4.13, 5 rotatable bonds, 2 hydrogen bond donors, and 3 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-pentan-2-ylthiourea is sourced from PubChem (CID 59713663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).