1-(dimethylamino)-3-phenylurea;1,1-dimethylhydrazine;isocyanatobenzene;oxirane;N-phenyl-N'-(trimethylazaniumyl)carbamimidate

C30H45N9O4 — CID 159962983

IUPAC1-(dimethylamino)-3-phenylurea;1,1-dimethylhydrazine;isocyanatobenzene;oxirane;N-phenyl-N'-(trimethylazaniumyl)carbamimidate
SMILESC1CO1.CN(C)N.CN(C)NC(=O)Nc1ccccc1.C[N+](C)(C)N=C([O-])Nc1ccccc1.O=C=Nc1ccccc1
InChIInChI=1S/C10H15N3O.C9H13N3O.C7H5NO.C2H8N2.C2H4O/c1-13(2,3)12-10(14)11-9-7-5-4-6-8-9;1-12(2)11-9(13)10-8-6-4-3-5-7-8;9-6-8-7-4-2-1-3-5-7;1-4(2)3;1-2-3-1/h4-8H,1-3H3,(H-,11,12,14);3-7H,1-2H3,(H2,10,11,13);1-5H;3H2,1-2H3;1-2H2
InChIKeyOSAHKAQTKMHYLE-UHFFFAOYSA-N
MW595.75 g/mol
LogP2.81
Rot. Bonds5

About 1-(dimethylamino)-3-phenylurea;1,1-dimethylhydrazine;isocyanatobenzene;oxirane;N-phenyl-N'-(trimethylazaniumyl)carbamimidate

1-(dimethylamino)-3-phenylurea;1,1-dimethylhydrazine;isocyanatobenzene;oxirane;N-phenyl-N'-(trimethylazaniumyl)carbamimidate (PubChem CID 159962983) has the molecular formula C30H45N9O4 and a molecular weight of 595.75 g/mol. Its IUPAC name is 1-(dimethylamino)-3-phenylurea;1,1-dimethylhydrazine;isocyanatobenzene;oxirane;N-phenyl-N'-(trimethylazaniumyl)carbamimidate.

Molecular Properties

Compound Name1-(dimethylamino)-3-phenylurea;1,1-dimethylhydrazine;isocyanatobenzene;oxirane;N-phenyl-N'-(trimethylazaniumyl)carbamimidate
PubChem CID159962983
Molecular FormulaC30H45N9O4
Molecular Weight595.75 g/mol
Exact Mass595.36
IUPAC Name1-(dimethylamino)-3-phenylurea;1,1-dimethylhydrazine;isocyanatobenzene;oxirane;N-phenyl-N'-(trimethylazaniumyl)carbamimidate
SMILESC1CO1.CN(C)N.CN(C)NC(=O)Nc1ccccc1.C[N+](C)(C)N=C([O-])Nc1ccccc1.O=C=Nc1ccccc1
InChIInChI=1S/C10H15N3O.C9H13N3O.C7H5NO.C2H8N2.C2H4O/c1-13(2,3)12-10(14)11-9-7-5-4-6-8-9;1-12(2)11-9(13)10-8-6-4-3-5-7-8;9-6-8-7-4-2-1-3-5-7;1-4(2)3;1-2-3-1/h4-8H,1-3H3,(H-,11,12,14);3-7H,1-2H3,(H2,10,11,13);1-5H;3H2,1-2H3;1-2H2
InChIKeyOSAHKAQTKMHYLE-UHFFFAOYSA-N
XLogP2.81
TPSA163.04 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.75
LogP ≤ 52.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-phenyl-N'-(trimethylazaniumyl)carbamimidate
CID 20676060
1-[4-(dimethylaminocarbamoylamino)phenyl]cyclopropane-1-carboxylic acid
CID 112558536
isocyanatobenzene;methylsulfanylmethane
CID 160823908
(15N)isocyanatobenzene
CID 71309417
bis(carbon dioxide);isocyanatobenzene;4-[(2R)-2-methylpyrrolidin-1-yl]sulfonylaniline;1-[4-[(2R)-2-methylpyrrolidin-1-yl]sulfonylphenyl]-3-phenylurea
CID 161454629
benzyl N-(4-isocyanatophenyl)carbamate
CID 169355606
sodium;acetamide;benzene;carbanide;1-[4-chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-phenylurea;6-chloro-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine;4,6-dichloro-1,3,5-triazin-2-amine;N,N-dimethylmethanamine;ethane;isocyanatobenzene;methane;methanolate;N-methylmethanamine;tris(yttrium)
CID 161226295
isocyanatobenzene;1-isocyanato-4-methylbenzene
CID 20510749
5-isocyanato-1-N,3-N-diphenylbenzene-1,3-dicarboxamide
CID 169354728
3-(3,5-dimethylphenyl)-5,5-dimethyl-1,2,4-oxadiazol-4-amine;1-[3-(3,5-dimethylphenyl)-5,5-dimethyl-1,2,4-oxadiazol-4-yl]-3-phenylurea;isocyanatobenzene
CID 161086050
4-isocyanato-N-methyl-N-phenylbenzamide
CID 169355028
1-cyclohexyl-3-(4-isocyanatophenyl)urea
CID 169354330

Frequently Asked Questions

What is the IUPAC name of 1-(dimethylamino)-3-phenylurea;1,1-dimethylhydrazine;isocyanatobenzene;oxirane;N-phenyl-N'-(trimethylazaniumyl)carbamimidate?
The IUPAC name of 1-(dimethylamino)-3-phenylurea;1,1-dimethylhydrazine;isocyanatobenzene;oxirane;N-phenyl-N'-(trimethylazaniumyl)carbamimidate (CID 159962983) is 1-(dimethylamino)-3-phenylurea;1,1-dimethylhydrazine;isocyanatobenzene;oxirane;N-phenyl-N'-(trimethylazaniumyl)carbamimidate.
What is the SMILES notation for 1-(dimethylamino)-3-phenylurea;1,1-dimethylhydrazine;isocyanatobenzene;oxirane;N-phenyl-N'-(trimethylazaniumyl)carbamimidate?
The canonical SMILES for 1-(dimethylamino)-3-phenylurea;1,1-dimethylhydrazine;isocyanatobenzene;oxirane;N-phenyl-N'-(trimethylazaniumyl)carbamimidate is C1CO1.CN(C)N.CN(C)NC(=O)Nc1ccccc1.C[N+](C)(C)N=C([O-])Nc1ccccc1.O=C=Nc1ccccc1.
What is the InChIKey of 1-(dimethylamino)-3-phenylurea;1,1-dimethylhydrazine;isocyanatobenzene;oxirane;N-phenyl-N'-(trimethylazaniumyl)carbamimidate?
The InChIKey is OSAHKAQTKMHYLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O.C9H13N3O.C7H5NO.C2H8N2.C2H4O/c1-13(2,3)12-10(14)11-9-7-5-4-6-8-9;1-12(2)11-9(13)10-8-6-4-3-5-7-8;9-6-8-7-4-2-1-3-5-7;1-4(2)3;1-2-3-1/h4-8H,1-3H3,(H-,11,12,14);3-7H,1-2H3,(H2,10,11,13);1-5H;3H2,1-2H3;1-2H2.
What are the key properties of 1-(dimethylamino)-3-phenylurea;1,1-dimethylhydrazine;isocyanatobenzene;oxirane;N-phenyl-N'-(trimethylazaniumyl)carbamimidate?
1-(dimethylamino)-3-phenylurea;1,1-dimethylhydrazine;isocyanatobenzene;oxirane;N-phenyl-N'-(trimethylazaniumyl)carbamimidate has a molecular weight of 595.75 g/mol, XLogP of 2.81, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(dimethylamino)-3-phenylurea;1,1-dimethylhydrazine;isocyanatobenzene;oxirane;N-phenyl-N'-(trimethylazaniumyl)carbamimidate is sourced from PubChem (CID 159962983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).