1-[1-(3-bromophenyl)-3-methylcyclobutanecarbonyl]-1-(methylamino)thiourea

C14H18BrN3OS — CID 171781426

IUPAC1-[1-(3-bromophenyl)-3-methylcyclobutanecarbonyl]-1-(methylamino)thiourea
SMILESCNN(C(=O)C1(c2cccc(Br)c2)CC(C)C1)C(N)=S
InChIInChI=1S/C14H18BrN3OS/c1-9-7-14(8-9,10-4-3-5-11(15)6-10)12(19)18(17-2)13(16)20/h3-6,9,17H,7-8H2,1-2H3,(H2,16,20)
InChIKeyKJBSLXKKHRMCHV-UHFFFAOYSA-N
MW356.29 g/mol
LogP2.32
Rot. Bonds3

About 1-[1-(3-bromophenyl)-3-methylcyclobutanecarbonyl]-1-(methylamino)thiourea

1-[1-(3-bromophenyl)-3-methylcyclobutanecarbonyl]-1-(methylamino)thiourea (PubChem CID 171781426) has the molecular formula C14H18BrN3OS and a molecular weight of 356.29 g/mol. Its IUPAC name is 1-[1-(3-bromophenyl)-3-methylcyclobutanecarbonyl]-1-(methylamino)thiourea.

Molecular Properties

Compound Name1-[1-(3-bromophenyl)-3-methylcyclobutanecarbonyl]-1-(methylamino)thiourea
PubChem CID171781426
Molecular FormulaC14H18BrN3OS
Molecular Weight356.29 g/mol
Exact Mass355.04
IUPAC Name1-[1-(3-bromophenyl)-3-methylcyclobutanecarbonyl]-1-(methylamino)thiourea
SMILESCNN(C(=O)C1(c2cccc(Br)c2)CC(C)C1)C(N)=S
InChIInChI=1S/C14H18BrN3OS/c1-9-7-14(8-9,10-4-3-5-11(15)6-10)12(19)18(17-2)13(16)20/h3-6,9,17H,7-8H2,1-2H3,(H2,16,20)
InChIKeyKJBSLXKKHRMCHV-UHFFFAOYSA-N
XLogP2.32
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.29
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(3-bromophenyl)-3,3-dimethylcyclobutane-1-carboxamide
CID 166079994
1-bromo-3-(1,3-dimethylcyclobutyl)benzene
CID 169179342
1-(3-bromophenyl)-3-(cyanomethyl)-N,N-dimethylcyclobutane-1-carboxamide
CID 176892312
1-(3-bromophenyl)-2-methylcyclopropane-1-carboxylic acid
CID 83488510
methyl 1-(3-bromophenyl)-2-methylcyclopropane-1-carboxylate
CID 116843024
1-(3-bromophenyl)-3-(difluoromethoxy)-N-methylcyclobutane-1-carboxamide
CID 130363609
methyl 1-(3-bromophenyl)cyclobutane-1-carboxylate
CID 75487937
4-(3-bromophenyl)piperidine-4-carboxamide
CID 82307410
1-bromo-3-(1-ethenyl-3-methylcyclobutyl)benzene
CID 170948533
3-methyl-1-(3-nitrophenyl)cyclobutane-1-carboxamide
CID 178119315
1-(3-bromophenyl)cyclohexane-1-carbohydrazide
CID 116844534
ethyl 1-(3-bromophenyl)cyclopropane-1-carboxylate
CID 66765078

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-bromophenyl)-3-methylcyclobutanecarbonyl]-1-(methylamino)thiourea?
The IUPAC name of 1-[1-(3-bromophenyl)-3-methylcyclobutanecarbonyl]-1-(methylamino)thiourea (CID 171781426) is 1-[1-(3-bromophenyl)-3-methylcyclobutanecarbonyl]-1-(methylamino)thiourea.
What is the SMILES notation for 1-[1-(3-bromophenyl)-3-methylcyclobutanecarbonyl]-1-(methylamino)thiourea?
The canonical SMILES for 1-[1-(3-bromophenyl)-3-methylcyclobutanecarbonyl]-1-(methylamino)thiourea is CNN(C(=O)C1(c2cccc(Br)c2)CC(C)C1)C(N)=S.
What is the InChIKey of 1-[1-(3-bromophenyl)-3-methylcyclobutanecarbonyl]-1-(methylamino)thiourea?
The InChIKey is KJBSLXKKHRMCHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3OS/c1-9-7-14(8-9,10-4-3-5-11(15)6-10)12(19)18(17-2)13(16)20/h3-6,9,17H,7-8H2,1-2H3,(H2,16,20).
What are the key properties of 1-[1-(3-bromophenyl)-3-methylcyclobutanecarbonyl]-1-(methylamino)thiourea?
1-[1-(3-bromophenyl)-3-methylcyclobutanecarbonyl]-1-(methylamino)thiourea has a molecular weight of 356.29 g/mol, XLogP of 2.32, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-bromophenyl)-3-methylcyclobutanecarbonyl]-1-(methylamino)thiourea is sourced from PubChem (CID 171781426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).