1-[1-(3,3-dimethylbutyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]-3-(3-methylsulfanylphenyl)urea

C29H32N4O3S — CID 10768190

IUPAC1-[1-(3,3-dimethylbutyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]-3-(3-methylsulfanylphenyl)urea
SMILESCSc1cccc(NC(=O)NC2C(=O)N(CCC(C)(C)C)c3ccccc3N(c3ccccc3)C2=O)c1
InChIInChI=1S/C29H32N4O3S/c1-29(2,3)17-18-32-23-15-8-9-16-24(23)33(21-12-6-5-7-13-21)27(35)25(26(32)34)31-28(36)30-20-11-10-14-22(19-20)37-4/h5-16,19,25H,17-18H2,1-4H3,(H2,30,31,36)
InChIKeyBQKVUUOEFFCBIC-UHFFFAOYSA-N
MW516.67 g/mol
LogP6.05
Rot. Bonds6

About 1-[1-(3,3-dimethylbutyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]-3-(3-methylsulfanylphenyl)urea

1-[1-(3,3-dimethylbutyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]-3-(3-methylsulfanylphenyl)urea (PubChem CID 10768190) has the molecular formula C29H32N4O3S and a molecular weight of 516.67 g/mol. Its IUPAC name is 1-[1-(3,3-dimethylbutyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]-3-(3-methylsulfanylphenyl)urea.

Molecular Properties

Compound Name1-[1-(3,3-dimethylbutyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]-3-(3-methylsulfanylphenyl)urea
PubChem CID10768190
Molecular FormulaC29H32N4O3S
Molecular Weight516.67 g/mol
Exact Mass516.22
IUPAC Name1-[1-(3,3-dimethylbutyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]-3-(3-methylsulfanylphenyl)urea
SMILESCSc1cccc(NC(=O)NC2C(=O)N(CCC(C)(C)C)c3ccccc3N(c3ccccc3)C2=O)c1
InChIInChI=1S/C29H32N4O3S/c1-29(2,3)17-18-32-23-15-8-9-16-24(23)33(21-12-6-5-7-13-21)27(35)25(26(32)34)31-28(36)30-20-11-10-14-22(19-20)37-4/h5-16,19,25H,17-18H2,1-4H3,(H2,30,31,36)
InChIKeyBQKVUUOEFFCBIC-UHFFFAOYSA-N
XLogP6.05
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.67
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(3,3-dimethylbutyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]-3-(3-methylsulfanylphenyl)urea?
The IUPAC name of 1-[1-(3,3-dimethylbutyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]-3-(3-methylsulfanylphenyl)urea (CID 10768190) is 1-[1-(3,3-dimethylbutyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]-3-(3-methylsulfanylphenyl)urea.
What is the SMILES notation for 1-[1-(3,3-dimethylbutyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]-3-(3-methylsulfanylphenyl)urea?
The canonical SMILES for 1-[1-(3,3-dimethylbutyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]-3-(3-methylsulfanylphenyl)urea is CSc1cccc(NC(=O)NC2C(=O)N(CCC(C)(C)C)c3ccccc3N(c3ccccc3)C2=O)c1.
What is the InChIKey of 1-[1-(3,3-dimethylbutyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]-3-(3-methylsulfanylphenyl)urea?
The InChIKey is BQKVUUOEFFCBIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O3S/c1-29(2,3)17-18-32-23-15-8-9-16-24(23)33(21-12-6-5-7-13-21)27(35)25(26(32)34)31-28(36)30-20-11-10-14-22(19-20)37-4/h5-16,19,25H,17-18H2,1-4H3,(H2,30,31,36).
What are the key properties of 1-[1-(3,3-dimethylbutyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]-3-(3-methylsulfanylphenyl)urea?
1-[1-(3,3-dimethylbutyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]-3-(3-methylsulfanylphenyl)urea has a molecular weight of 516.67 g/mol, XLogP of 6.05, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3,3-dimethylbutyl)-2,4-dioxo-5-phenyl-1,5-benzodiazepin-3-yl]-3-(3-methylsulfanylphenyl)urea is sourced from PubChem (CID 10768190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).