3-amino-5-(2-bromophenyl)-7-fluoro-1-methyl-3H-1,4-benzodiazepin-2-one;1-[5-(2-bromophenyl)-7-fluoro-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[4-(dimethylamino)naphthalen-1-yl]thiourea;N,N-dimethyl-4-thionitrosonaphthalen-1-amine

C57H50Br2F2N10O2S2 — CID 162293044

About 3-amino-5-(2-bromophenyl)-7-fluoro-1-methyl-3H-1,4-benzodiazepin-2-one;1-[5-(2-bromophenyl)-7-fluoro-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[4-(dimethylamino)naphthalen-1-yl]thiourea;N,N-dimethyl-4-thionitrosonaphthalen-1-amine

3-amino-5-(2-bromophenyl)-7-fluoro-1-methyl-3H-1,4-benzodiazepin-2-one;1-[5-(2-bromophenyl)-7-fluoro-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[4-(dimethylamino)naphthalen-1-yl]thiourea;N,N-dimethyl-4-thionitrosonaphthalen-1-amine (PubChem CID 162293044) has the molecular formula C57H50Br2F2N10O2S2 and a molecular weight of 1169.03 g/mol. Its IUPAC name is 3-amino-5-(2-bromophenyl)-7-fluoro-1-methyl-3H-1,4-benzodiazepin-2-one;1-[5-(2-bromophenyl)-7-fluoro-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[4-(dimethylamino)naphthalen-1-yl]thiourea;N,N-dimethyl-4-thionitrosonaphthalen-1-amine.

Molecular Properties

• Compound Name: 3-amino-5-(2-bromophenyl)-7-fluoro-1-methyl-3H-1,4-benzodiazepin-2-one;1-[5-(2-bromophenyl)-7-fluoro-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[4-(dimethylamino)naphthalen-1-yl]thiourea;N,N-dimethyl-4-thionitrosonaphthalen-1-amine
• PubChem CID: 162293044
• Molecular Formula: C57H50Br2F2N10O2S2
• Molecular Weight: 1169.03 g/mol
• Exact Mass: 1166.19
• IUPAC Name: 3-amino-5-(2-bromophenyl)-7-fluoro-1-methyl-3H-1,4-benzodiazepin-2-one;1-[5-(2-bromophenyl)-7-fluoro-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[4-(dimethylamino)naphthalen-1-yl]thiourea;N,N-dimethyl-4-thionitrosonaphthalen-1-amine
• SMILES: CN(C)c1ccc(N=S)c2ccccc12.CN(C)c1ccc(NC(=S)NC2N=C(c3ccccc3Br)c3cc(F)ccc3N(C)C2=O)c2ccccc12.CN1C(=O)C(N)N=C(c2ccccc2Br)c2cc(F)ccc21
• InChI: InChI=1S/C29H25BrFN5OS.C16H13BrFN3O.C12H12N2S/c1-35(2)24-15-13-23(18-8-4-5-9-19(18)24)32-29(38)34-27-28(37)36(3)25-14-12-17(31)16-21(25)26(33-27)20-10-6-7-11-22(20)30;1-21-13-7-6-9(18)8-11(13)14(20-15(19)16(21)22)10-4-2-3-5-12(10)17;1-14(2)12-8-7-11(13-15)9-5-3-4-6-10(9)12/h4-16,27H,1-3H3,(H2,32,34,38);2-8,15H,19H2,1H3;3-8H,1-2H3
• InChIKey: KHENOIAOHOOBLL-UHFFFAOYSA-N
• XLogP: 11.89
• TPSA: 134.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1169.03
LogP ≤ 5	11.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-(2-bromophenyl)-7-fluoro-1-methyl-3H-1,4-benzodiazepin-2-one;1-[5-(2-bromophenyl)-7-fluoro-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[4-(dimethylamino)naphthalen-1-yl]thiourea;N,N-dimethyl-4-thionitrosonaphthalen-1-amine?

The IUPAC name of 3-amino-5-(2-bromophenyl)-7-fluoro-1-methyl-3H-1,4-benzodiazepin-2-one;1-[5-(2-bromophenyl)-7-fluoro-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[4-(dimethylamino)naphthalen-1-yl]thiourea;N,N-dimethyl-4-thionitrosonaphthalen-1-amine (CID 162293044) is 3-amino-5-(2-bromophenyl)-7-fluoro-1-methyl-3H-1,4-benzodiazepin-2-one;1-[5-(2-bromophenyl)-7-fluoro-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[4-(dimethylamino)naphthalen-1-yl]thiourea;N,N-dimethyl-4-thionitrosonaphthalen-1-amine.

What is the SMILES notation for 3-amino-5-(2-bromophenyl)-7-fluoro-1-methyl-3H-1,4-benzodiazepin-2-one;1-[5-(2-bromophenyl)-7-fluoro-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[4-(dimethylamino)naphthalen-1-yl]thiourea;N,N-dimethyl-4-thionitrosonaphthalen-1-amine?

The canonical SMILES for 3-amino-5-(2-bromophenyl)-7-fluoro-1-methyl-3H-1,4-benzodiazepin-2-one;1-[5-(2-bromophenyl)-7-fluoro-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[4-(dimethylamino)naphthalen-1-yl]thiourea;N,N-dimethyl-4-thionitrosonaphthalen-1-amine is CN(C)c1ccc(N=S)c2ccccc12.CN(C)c1ccc(NC(=S)NC2N=C(c3ccccc3Br)c3cc(F)ccc3N(C)C2=O)c2ccccc12.CN1C(=O)C(N)N=C(c2ccccc2Br)c2cc(F)ccc21.

What is the InChIKey of 3-amino-5-(2-bromophenyl)-7-fluoro-1-methyl-3H-1,4-benzodiazepin-2-one;1-[5-(2-bromophenyl)-7-fluoro-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[4-(dimethylamino)naphthalen-1-yl]thiourea;N,N-dimethyl-4-thionitrosonaphthalen-1-amine?

The InChIKey is KHENOIAOHOOBLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25BrFN5OS.C16H13BrFN3O.C12H12N2S/c1-35(2)24-15-13-23(18-8-4-5-9-19(18)24)32-29(38)34-27-28(37)36(3)25-14-12-17(31)16-21(25)26(33-27)20-10-6-7-11-22(20)30;1-21-13-7-6-9(18)8-11(13)14(20-15(19)16(21)22)10-4-2-3-5-12(10)17;1-14(2)12-8-7-11(13-15)9-5-3-4-6-10(9)12/h4-16,27H,1-3H3,(H2,32,34,38);2-8,15H,19H2,1H3;3-8H,1-2H3.

What are the key properties of 3-amino-5-(2-bromophenyl)-7-fluoro-1-methyl-3H-1,4-benzodiazepin-2-one;1-[5-(2-bromophenyl)-7-fluoro-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[4-(dimethylamino)naphthalen-1-yl]thiourea;N,N-dimethyl-4-thionitrosonaphthalen-1-amine?

3-amino-5-(2-bromophenyl)-7-fluoro-1-methyl-3H-1,4-benzodiazepin-2-one;1-[5-(2-bromophenyl)-7-fluoro-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[4-(dimethylamino)naphthalen-1-yl]thiourea;N,N-dimethyl-4-thionitrosonaphthalen-1-amine has a molecular weight of 1169.03 g/mol, XLogP of 11.89, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-5-(2-bromophenyl)-7-fluoro-1-methyl-3H-1,4-benzodiazepin-2-one;1-[5-(2-bromophenyl)-7-fluoro-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]-3-[4-(dimethylamino)naphthalen-1-yl]thiourea;N,N-dimethyl-4-thionitrosonaphthalen-1-amine is sourced from PubChem (CID 162293044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).